N – Page 8 – BDMAEE

N,N’-Diphenylurea N,N’-Diphenylurea

Published by BDMAEE on 2024-01-15 | Permalink

Structural formula

Business number	02LM
Molecular formula	C13H12N2O
Molecular weight	212.25
label	1,3-Diphenylurea, diphenylurea, Diphenylurea, carbonanilide, N,N’-Diphenylurea, Carbanilide, Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:102-07-8

MDL number:MFCD00003017

EINECS number:203-003-7

RTECS number:FD9800000

BRN number:782650

PubChem number:24848383

Physical property data

1. Properties: colorless prismatic crystals.

2. Density (g/mL, 25℃): 1.239

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 239-241

5. Boiling point (ºC, normal pressure): 262

6. Boiling point (ºC, kpa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 260

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): Not determined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V) : Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Soluble in glacial acetic acid, ether, slightly soluble in pyridine, very slightly Soluble in water, alcohol, acetone and chloroform.

Toxicological data

1. Acute toxicity: Rat oral LD50: 500mg/kg

Ecological data

General remarks

Water hazard level 1 (German regulations) (self-assessment via list) This substance is slightly hazardous to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems.

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 65.07

2. Molar volume (cm³/mol): 169.8

3. Isotonic specific volume (90.2K ): 465.4

4. Surface tension (dyne/cm): 56.3

5. Dielectric constant:

6. Dipole moment��10^-24cm³):

7. Polarizability: 25.79

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 41.1

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 196

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

Originated from the condensation of aniline and urea.

Purpose

It is mainly used as an intermediate of dapsamide, and its chlorosulfonated product can be used as the main raw material of sulfamethoxazole.

N,N’-Di-sec-butylphenylenediamine N,N’-Di-sec-butyl-p-phenylenediamine

Published by BDMAEE on 2024-01-15 | Permalink

Structural formula

Business number	02LD
Molecular formula	C14H24N2
Molecular weight	220.35
label	N,N’-di-sec-butyl-1,4-phenylenediamine, N,N’-di-sec-butyl-p-phenylenediamine

Numbering system

CAS number:101-96-2

MDL number:MFCD00043658

EINECS number:202-992-2

RTECS number:SS9040000

BRN number:2805827

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1 ): Undetermined

4. Melting point (ºC): 17.8

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC) , 7mmHg): 159

7. Refractive index: 1.539

8. Flash point (ºC): 100

9. Specific rotation (º): Not determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): Not determined

12 . Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

p>

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500μL/24HREACTION SEVERITY, strong reaction; Standard Dresser test: rabbit eye contact, 100μL/24HREACTION SEVERITY, strong reaction; 2. Acute toxicity: large Rat oral LD50: 148mg/kg; Rat inhalation LCLo: 600mg/m3/6H; Rabbit skin contact LD50: 2806mg/kg; Guinea pig skin contact LD50: 5mg/kg; Mammalian peritoneal cavity LD50: 10mL/kg ;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 73.18

2. Molar volume (cm³/mol): 228.1

3. Isotonic specific volume (90.2K ): 558.5

4. Surface tension (dyne/cm)��35.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 29.01

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.5

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 24.1

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 154

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 2

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

N,N’-Dinitrosopentamethylenetetramine N,N’-Dinitrosopentamethylenetetramine

Published by BDMAEE on 2024-01-12 | Permalink

Structural formula

Business number	02KB
Molecular formula	C5H10N6O2
Molecular weight	186.17
label	Foaming agent H, 3,7-dinitroso-1,3,5,7-tetraazabicyclo[3.3.1]nonane, N,N’-dinitrosopentamethyltetramine, Foaming agent H, Foaming agent BN, Foaming agent DPT, Blowing agent H, 3,7-2-nitroso-1,3,5,7-4-azabicyclo[3.3.1] nonane, N, N’-2-nitroso-five tetramine, Foaming agent

Numbering system

CAS number:101-25-7

MDL number:MFCD00023882

EINECS number:202-928-3

RTECS number:XA5250000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: light yellow powder, no odor. ^[1]

2. Melting point (ºC): 207 (decomposition) ^[2]

3. Relative density ( Water = 1): 1.4~1.45^[3]

4. Solubility: Slightly soluble in water, insoluble in ether, slightly soluble in ethanol, chloroform, soluble in acetone. ^[4]

Toxicological data

1. Acute toxicity^[5] LD50: 940mg/kg (rat oral)

2. Irritation No information available

Ecological data

1. Ecotoxicity No data yet

2. Biodegradability No data

3. Non-biodegradability No information yet

Molecular structure data

1. Molar refractive index: 44.12

2. Molar volume (cm³/mol): 103.2

3. Isotonic specific volume (90.2K ): 325.1

4. Surface tension (dyne/cm): 98.5

5. Polarizability: 17.49

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 8

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 71.8

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 189

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Soluble in ethyl acetoacetate and dimethylformamide, slightly soluble in water and ethanol, slightly soluble in chloroform, pyridine, methyl ethyl ketone and acrylonitrile, almost insoluble inEther. When stearic acid or urea is mixed in, the decomposition temperature can be lowered. The gas production volume is 260-270ml/g. The decomposition products are mainly nitrogen, with a small amount of carbon monoxide, carbon dioxide and other gases. Adding urea can eliminate odor. It is flammable and will quickly catch fire when in contact with acid or acid mist. May spontaneously ignite when rubbed or knocked. It is hydrolyzed in concentrated acid, concentrated alkali and hot water. It is flammable and the product has odor. Adding urea compounds can prevent the odor from appearing in the product. Adding weakly acidic or amphoteric metal oxides, urea, and borax will stabilize the foaming agent. The addition of cyanoguanidine, phthalamide, polyols, glycerin and salts of lead, chromium, zinc, calcium, barium, aluminum and magnesium lowers the decomposition temperature and accelerates the foaming process.

2. Stability^[6] Stable

3. Incompatible substances^[7] Strong oxidants, acids, alkalis

4. Conditions to avoid contact ^[8] Heat, friction, Vibration or impact

5. Polymerization hazard^[9] No polymerization

6. Decomposition products^[10] Nitrogen oxides

Storage method

Storage Precautions^[11]Stored in a cool, dry and well-ventilated non-combustible warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 35℃. They should be stored separately from oxidants, acids, alkalis, and food chemicals, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. Suitable materials should be available in the storage area to contain spills.

Synthesis method

It is obtained by nitrosation of hexamethylenetetramine (urotropine). After dissolving urotropine and sodium nitrite in water, add dilute sulfuric acid (or dilute hydrochloric acid) dropwise while stirring, and control the reaction temperature at about 0°C. After nitrification is completed, add a small amount of ammonia and sodium nitrite. The product is filtered, washed, spin-dried, dried and sieved to obtain the finished product. The purity of industrial foaming agent H is ≥98%. Raw material consumption (kg/t) methenamine 720 sodium nitrite 1018 sulfuric acid (93%) 800 chlorine water (20%) 650

Purpose

1. This product is one of the widely used foaming agents. It is mainly used to make sponge rubber and is mostly used in polyvinyl chloride in plastics. This product is decomposed into nitrogen when heated to cause pores. It has a large amount of gas and high non-foaming efficiency. Using organic acids such as salicylic acid, adipic acid, phthalic acid or urea as foaming aids can reduce the decomposition temperature and adjust it to the range of 90-130°C. The product generates a large amount of heat when decomposed, so it is easy to carbonize the center of thick products, and the decomposition products have a foul odor. Used with urea to eliminate odor. Can be used as polyvinyl chloride and its copolymers, polyolefins, polystyrene, polyamide, polyester, phenolic resin, polyvinylidene chloride, polysiloxane, polychloroprene, ethylene and propylene copolymers, Foaming agent for polyethylene oxide and its elastomers.

2. It is a foaming agent widely used in the field of rubber foaming. It has the advantages of high foaming efficiency, no discoloration, and no pollution. Can be used as a foaming agent for adhesives or sealants. It is also a commonly used organic microporous foaming agent in the manufacture of sponge rubber and foam plastics. It is easy to disperse in the rubber material and has no pollution, but the decomposition temperature is high and the decomposition products have a smell. Using salicylic acid, adipic acid, phthalic acid, etc. as foaming aids, the decomposition temperature can be adjusted between 90 and 130°C. Use urea to eliminate odor. The dosage in polyvinyl chloride is 7% to 25%, and the dosage in rubber is 3% to 5%.

3. Used as a foaming agent for rubber, polyvinyl chloride and other plastics to produce microporous plastics. ^[12]

N,N-Dibenzyl-2-ethanolamine N,N-Dibenzyl-2-Aminoethanol

Published by BDMAEE on 2024-01-12 | Permalink

Structural formula

Business number	02K3
Molecular formula	C16H19NO
Molecular weight	241.33
label	N,N-Dibenzylethanolamine, N-(2-Hydroxyethyl)dibenzylamine

Numbering system

CAS number:101-06-4

MDL number:MFCD00020574

EINECS number:202-911-0

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Undetermined

2. Density (g/mL, 25℃): 1.06

3. Relative vapor density (g/mL, air=1) : Undetermined

4. Melting point (ºC): 38

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 15mmHg): 206

7. Refractive index: 1.542-1.544

8. Flash point (ºC): 130

9. Specific rotation (º) : Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, 20ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion Upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 74.81

2. Molar volume (cm³/mol): 220.7

3. Isotonic specific volume (90.2K ): 578.0

4. Surface tension (dyne/cm): 470.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 29.65

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.6

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 23.5

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 187

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

Used as an intermediate for the calcium antagonist nyloncardipine.

N,N-Diethylethanolamine N,N-Diethyletholamine

Published by BDMAEE on 2024-01-12 | Permalink

Structural formula

Business number	02HR
Molecular formula	C6H15NO
Molecular weight	117.19
label	Hydroxytriethylamine, 2-diethylaminoethanol, N,N-diethylethanolamine, Diethylaminoethanol, 2-(diethylamino)ethanol, 2-Hydroxytriethylamine, Diethyl-2-hydroxyethylamine, 2-Hydroxytriethylamine, Diethylethanolamine, 2-(Diethylamino)ethyl alcohol, 2-(N,N-Diethylamino)ethanol, 2-Hydroxytriethylamine, beta-(Diethylamino)ethanol, beta-(Diethylamino)ethyl alcohol, beta-Hydroxytriethylamine, preservative, neutralizer, resin hardener, photographic developer, fixer additives, emulsifier, fiber treatment agent

Numbering system

CAS number:100-37-8

MDL number:MFCD00002850

EINECS number:202-845-2

RTECS number:KK5075000

BRN number:741863

PubChem number:24859090

Physical property data

1. Properties: colorless hygroscopic liquid with ammonia smell. ^[1]

2. Melting point (℃): -70^[2]

3. Boiling point (℃): 163^[3]

4. Relative density (water = 1): 0.88^[4]

5. Relative vapor Density (air=1): 4.03^[5]

6. Saturated vapor pressure (kPa): 2.8 (20℃)^[6]

7. Octanol/water partition coefficient: 0.31^[7]

8. Flash point (℃): 52 (CC); 60 (OC) ^[8]

9. Ignition temperature (℃): 320^[9]

10. Explosion limit (% ): 11.7^[10]

11. Lower explosion limit (%): 6.7^[11]

12. Solubility : Miscible with water, soluble in most organic solvents such as ethanol, ether, benzene, acetone and so on. ^[12]

13. Refractive index (20ºC): 1.4412

14. Viscosity (mPa·s, 20ºC): 3.5

15. Viscosity (mPa·s, 25ºC): 4.05

16. Viscosity (mPa·s, 60ºC): 1.50

17. Vapor pressure (kPa, 55ºC): 1.33

18. Vapor pressure (kPa, 100ºC): 10.67

19. Heat of combustion (KJ/mol): 4198.1

20. Heat of generation (KJ /mol): 309.8

Toxicological data

1. Acute toxicity^[13]

LD50: 1300mg/kg (rat oral); 1260mg/ kg (rabbit transdermal)

2. Irritation^[14]

Rabbit Transdermal: 500 mg, mild irritation (open irritation test).

Rabbit eye: 5mg, severe irritation.

Ecological data

1. Ecotoxicity^[15] LC50: 1780mg/L (96h) (fathead minnow); >1000mg/L ( 96h) (Medaka)

2. Biodegradability No data available

3. Non-biodegradability No information available yet Information

4. Other harmful effects^[16] This substance may be harmful to the environment, and special treatment should be given to water bodies. Notice.

Molecular structure data

1. Molar refractive index: 35.10

2. Molar volume (cm³/mol): 132.3

3. Isotonic specific volume (90.2K ): 313.2

4. Surface tension (dyne/cm): 31.4

5. Polarizability: 13.91

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.3

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 23.5

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 43.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Chemical properties: It has chemical reactivity with tertiary amines and alcohols. When oxidized with hydrogen peroxide, potassium permanganate, etc., ethanol, acetic acid, acetohydroxamic acid, ammonia, glyoxal, and oxalic acid are generated. When oxidized with lead tetraacetate, diethylamine and glycol aldehyde are generated. Oxidation with potassium thiosulfate at room temperature generates acetaldehyde. And can form hydrochloride C6H15NO·HCl (melting point 135~136℃), picrate [C6H15NO·C6H3N3O7 (melting point 79℃)].

2. Stability^[17] Stable

3. Incompatible substances^[18] Strong oxidants, strong acids

4. Polymerization hazard^[19] No polymerization

Storage method

Storage Precautions^[20] Store in a cool, ventilated warehouse. The storage temperature should not exceed 37℃. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, acids, and food chemicals, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. React chlorohydrin and sodium hydroxide at 105°C to generate ethylene oxide, pass it into a diethylamine solution for reaction, separate low boilers under normal pressure, and then fractionate under reduced pressure to obtain N,N-diethylethanolamine finished product. At present, most production plants directly use ethylene oxide as raw material.

Refining method: normal pressure or vacuum distillation and refining.

2. Use diethylamine and As raw material of ethylene oxide, add ethylene oxide to diethylamine and react at a certain temperature. The crude product obtained will be distilled under reduced pressure into pure product. The reaction formula is as follows:

Purpose

1. Used as pharmaceutical intermediates, softeners, emulsifiers, curing agents, etc. In addition to being used as a pharmaceutical raw material such as procaine, 2-(diethylamino)ethanol can also be used as a preservative, neutralizer, resin curing agent, photographic developer and fixer additive, etc. Amine soap generated with higher fatty acids can be used as emulsifier and fiber treatment agent.

2. It is an effective oxygen scavenger and passivator. It can be used in combination with diethylhydroxylamine in boiler water treatment. Diethylaminoethanol can also be used as a synthetic resin curing agent, textile softener, acidic medium, emulsifier, and rust inhibitor component.

3. Used in organic synthesis and as fabric softener. ^[21]

N,N-Diethylethylenediamine N,N-Diethylethylenediamine

Published by BDMAEE on 2024-01-12 | Permalink

Structural formula

Business number	02HQ
Molecular formula	C6H16N2
Molecular weight	116.21
label	N,N-diethylethylenediamine, N,N-diethylethylenediamine, 2-diethylaminoethylamine, N,N-diethyl-1,2-ethylenediamine, Diethylethylenediamine, (2-diethylamino)ethylamine, (C2H5)2NCH2CH2NH2, DEAEA, (Diethylamino)ethylamine, beta-Diethylaminoethylamine, 1-Amino-2-(diethylamino)ethane, 2-(Diethylamino)ethylamine, 2-Aminoethyldiethylamine, N,N-Diethylethylenediamine, N,N-Diethyl-1,2-ethanediamine

Numbering system

CAS number:100-36-7

MDL number:MFCD00008176

EINECS number:202-844-7

RTECS number:KV3500000

BRN number:605299

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 20℃): 0.82

3. Relative vapor density (g/mL, air=1): 4.00

4. Melting point (ºC): <-70

5. Boiling point (ºC, normal pressure): 145.2

6. Boiling point (ºC, 3mmHg): Undetermined

7. Refractive index: 1.436

8. Flash point (ºC): 46.1

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): Not determined

12. Saturated vapor pressure (kPa, ºC) : Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined Determined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Miscible with water.

Toxicological data

Acute toxicity: rat oral LD50: 2830mg/kg; mouse peritoneal cavity LD50: 300mg/kg; rabbit skin contact LD50: 820μL/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 37.10

2. Molar volume (cm³/mol): 138.5

3. Isotonic specific volume (90.2K ): 325.5

4. Surface tension (dyne/cm): 30.5

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 14.70

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 29.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 41.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidants and acids.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. They should be stored separately from oxidants and acids, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

It is obtained by hydrolysis, addition and degradation of acrylonitrile; another production method is to obtain this product by hydrogenating ethylenediaminoacetonitrile.

Purpose

It is used in medicine to synthesize procainamide hydrochloride, chloroprocaine hydrochloride, cinchaine hydrochloride, and tiapride hydrochloride. Used as an intermediate in organic synthesis.

N,N-Dimethyl-4-nitroaniline N,N-Dimethyl-4-nitroaniline

Published by BDMAEE on 2024-01-12 | Permalink

Structural formula

Business number	02HH
Molecular formula	C8H10N2O2
Molecular weight	166.18
label	p-nitro-N,N-dimethylaniline, N,N-dimethyl-P-niobium triafuran, N,N-dimethyl-4-nitroaniline, 1-(Dimethylamino)-4-nitrobenzene, 1-Dimethylamino-4-nitro-benzen, 4-(Dimethylamino)nitrobenzene, 4-Nitrodimethylaniline, Aniline, N,N-dimethyl-p-nitro-, Benzenamine,N,N-dimethyl-4-nitro-, Dimethyl-(4-nitro-phenyl)-amine, n,n-Dimethyl-4-nitro-benzenamin

Numbering system

CAS number:100-23-2

MDL number:MFCD00014712

EINECS number:202-832-1

RTECS number:BX7035000

BRN number:638087

PubChem ID:None

Physical property data

1. Properties: yellow powder.

2. Density (g/mL, 20℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 163-165

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 0.6mmHg): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): Not determined

12. Saturated vapor Pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

Acute toxicity: Rat oral LD: >500mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 47.11

2. Molar volume (cm³/mol): 139.2

3. Isotonic specific volume (90.2K ): 364.7

4. Surface tension (dyne/cm)��47.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.67

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 49.1

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 157

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None yet

Purpose

None yet

N,N-Dimethyl-p-phenylenediamine N,N-Dimethyl-p-phenylenediamine

Published by BDMAEE on 2024-01-11 | Permalink

Structural formula

Business number	02GX
Molecular formula	C8H12N2
Molecular weight	136
label	4-amino-N,N-dimethylaniline, p-Amino-N,N-dimethylaniline, dimethyl p-phenylenediamine, 4-Animodimethylaniline, 4-Aminodimethylaniline

Numbering system

CAS number:99-98-9

MDL number:MFCD00007860

EINECS number:202-807-5

RTECS number:ST0874000

BRN number:508105

PubChem ID:None

Physical property data

1. Properties: colorless needle-like crystals

2. Density (g/mL, 25℃): 1.09

3. Relative vapor density (g/mL, air =1): Undetermined

4. Melting point (ºC): 39~40

5. Boiling point (ºC, normal pressure): 262

6. Boiling point (ºC, 45mmHg): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): 90

9. Specific optical rotation Degree (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC) : Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Can dissolve In alcohol, ether and chloroform.

Toxicological data

Rat abdominal cavity LD50: 21mg/kg

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 44.80

2. Molar volume (cm³/mol): 129.7

3. Isotonic specific volume (90.2K ): 335.1

4. Surface tension (dyne/cm): 44.5

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 17.76

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 29.3

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 93.4

10. Isotopic atomsQuantity: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond position Number of stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidants, acids, acid chlorides, acid anhydrides, and chloroform.

Poisonous. Irritating to skin. Emit toxic gases when exposed to high heat.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. They should be stored separately from oxidants, acids, etc., and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. 2. The storage area should be equipped with suitable materials to contain leaks.

Synthesis method

1. Use dimethylaniline as raw material, obtained through nitrosation and reduction. The reaction formula is as follows:

Process: (1) Nitrosification Mix dilute hydrochloric acid and dimethylaniline and cool to below 5℃, add sodium nitrite solution for nitrosation, After addition, place it, filter the crystallization, wash it with 1:1 hydrochloric acid, wash it again with a mixture of hydrochloric acid and alcohol, and drain it to obtain nitrite. (2) Reduction Stir the above crude product with water into a paste, add industrial concentrated hydrochloric acid, cool it with ice water outside, slowly add zinc powder, the adding temperature should not exceed 45°C. (3) Extraction: Add sodium hydroxide solution to alkaline level, then extract with benzene, dry the benzene solution with anhydrous potassium carbonate, recover benzene in a water bath, and then collect the finished product by distillation under reduced pressure. Other preparation methods are obtained by reduction of methyl orange or reduction of p-nitrodimethylaniline with sodium sulfide or potassium sulfide. Industrially, the waste liquid after vanillin extraction is used as raw material, which is obtained through neutralization, extraction and distillation. This product is irritating to the skin and is 8 times more toxic than p-phenylenediamine.

2. The preparation method is to use N, N-dimethylaniline with sodium nitrite and hydrochloric acid for nitrosation, and then reduce it in the presence of iron powder and hydrochloric acid to obtain N, N-dimethyl The product is obtained by neutralizing p-phenylenediamine hydrochloride with alkali.
The wastewater from coumarin production can also be neutralized with ammonia to pH=7~8, heated to about 40°C, precipitated for 8~12 hours, the precipitated residue is removed, the neutralized liquid is extracted with benzene, and then the pressure is reduced Remove benzene to obtain N, N-dimethyl-p-phenylenediamine.

Purpose

Dye intermediates. Used in the production of pesticides and developers. It can also be used to synthesize N,N,N’,N’-tetramethyl-p-phenylenediamine curing agent and is also a reagent for measuring vanadium.

N,N-Dimethyl-p-toluidine N,N-Dimethyl-p-toluidine

Published by BDMAEE on 2024-01-11 | Permalink

Structural formula

Business number	02GW
Molecular formula	C9H13N
Molecular weight	135.21
label	4-Dimethylaminotoluene, N,N,4-Trimethylaniline, N,N-dimethyl-p-toluidine, 4-Dimethylaminotoluene, dimethyl p-toluidine, p-dimethylaminotoluene, dimethyltoluidine, Trimethylaniline, CH3C6H4N(CH3)2, N,N,4-Trimethylbenzenamine, N,N-Dimethyl-4-methylaniline, N,N-Dimethyl-4-toluidine, N,N-Dimethyl-para-toluidine, N,N-Dimethyl-p-toluidine, Benzeneamine,N,N,4-trimethyl-, Dimethyl-4-toluidine, Dimethyl-p-toluidine

Numbering system

CAS number:99-97-8

MDL number:MFCD00008316

EINECS number:202-805-4

RTECS number:XU5803000

BRN number:774409

PubChem number:24866113

Physical property data

1. Properties: light yellow liquid.

2. Density (g/mL, 25℃): 0.937

3. Relative vapor density (g/mL, air=1): >1

4. Melting point (ºC): -25

5. Boiling point (ºC, normal pressure): 211

6. Boiling point (ºC, 45mmHg): Undetermined

7. Refractive index: 1.546

8. Flash point (ºC): 83

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, ºC): Not determined

12. Saturated vapor pressure (kPa, ºC) : Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined Determined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: mouse peritoneal cavity LD50: 212mg/kg; 2. Mutagenicity: DNA damage Oral test: rat, 1082mg/kg;DNA damage peritoneal cavity test: rat, 541mg/kg; DNA damage peritoneal cavity test: mouse, 135mg/kg; Micronucleus test: hamster lung, 900μmol/L;

Acute toxicity:

Inhalation LC50/4H 1400mg/m3/4H (rat)

Main irritating effects:

On the skin: Irritating the skin and mucous membranes.

On eyes: Irritation effects

Sensitization: No known sensitizing effects.

Ecological data

General remarks

Water hazard level 3 (German regulations) (self-assessment via list) This substance is extremely hazardous to water.

Do not allow this product to come into contact with groundwater, waterways or sewage systems, even in small amounts.

Even small amounts of product seeping into the ground can pose a hazard to drinking water

Do not discharge materials into the surrounding environment without government permission.

Toxic to organic matter in water.

Molecular structure data

1. Molar refractive index: 45.39

2. Molar volume (cm³/mol): 143.6

3. Isotonic specific volume (90.2K ): 346.9

4. Surface tension (dyne/cm): 33.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 17.99

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 3.2

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 90.9

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidants, acids, acid anhydrides, and acidic chlorides.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, acidic substances, acid anhydrides, acid chlorides, and food chemicals, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

None yet

Purpose

Used to make self-setting dental tray water

N,N-Diethylnicotinamide N,N-Diethylnicotinamide

Published by BDMAEE on 2024-01-10 | Permalink

Structural formula

Business number	01A8
Molecular formula	C10H14N2O
Molecular weight	178.23
label	Nicethamidum, Nicotinic acid diethylamide

Numbering system

CAS number:59-26-7

MDL number:MFCD00006386

EINECS number:200-418-5

RTECS number:QS4375000

BRN number:5743

PubChem number:24886396

Physical property data

1. Character:Colorless, slightly viscous liquid. It is a crystalline solid at low temperatures.

2. Density (g/mL,25/4℃):1.525~1.526

3. Relative vapor density (g/mL,AIR=1): Undetermined

4. Melting point (ºC):24~26

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC, 101.325kPa, partially decomposed): 296～300

7. Refractive index:1.522～1.524

8. Flash Point (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC): Undetermined

11. LDLo：300mg/kg;
Rabbit vein LDLo: 150mg/kg

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 51.99

2. Molar Volume (m³/mol）：170.9

3. isotonic specific volume (90.2K):431.6

4. Surface Tension (dyne/cm):40.6

5. Polarizability(10^-24cm³): 20.61

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 33.2

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 166

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

This product should be kept sealed.

Synthesis method

The salt-forming condensation of nicotinic acid and diethylamine produces nicotinamide diethylamine hydrochloride, which is then neutralized to obtain the product.

Purpose

Medical central nervous system respiratory stabilizer.
This product is a central stimulant and is also used in the poisoning of narcotics and other central depressants. Intraperitoneal injection of ratsLD50is272mg/kg.

False” sourcevalue=”24″ unitname=”cm” w:st=”on”>^-24cm³):20.61

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 33.2

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 166

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

This product should be kept sealed.

Synthesis method

The salt-forming condensation of nicotinic acid and diethylamine produces nicotinamide diethylamine hydrochloride, which is then neutralized to obtain the product.

Purpose

Medical central nervous system respiratory stabilizer.
This product is a central stimulant and is also used in the poisoning of narcotics and other central depressants. Intraperitoneal injection of ratsLD50is272mg/kg.