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3,4-xylenol

Published by BDMAEE on 2024-05-08 | Permalink

3,4-xylenol structural formula

Structural formula

Business number	029H
Molecular formula	C8H10O
Molecular weight	122
label	3,4-dimethylphenol, 3,4-xylenol, 3,4-Dimethylphenol, o-4-Xylenol, 1-Hydroxy-3,4-dimethylbenzene, 3,4-Dimethyl-phenol

Numbering system

CAS number:95-65-8

MDL number:MFCD00002304

EINECS number:202-439-5

RTECS number:ZE6300000

BRN number:1099267

PubChem number:24893534

Physical property data

1. Properties: white crystal.

2. Boiling point (ºC, 101.3kPa): 227

3. Boiling point (ºC, 13.3kPa): 160

4. Boiling point (ºC, 2.67 kPa): 122

5. Melting point (ºC): 65.1

6. Relative density (g/mL, 25/25ºC, solid): 1.138

7. Relative density (g/mL, 80/4ºC): 0.983

8. Flash point (ºC): 110

9. Kinematic viscosity (m²/s, 80ºC): 0.0305×10^-4

10. Kinematic viscosity (m²/s, 120ºC): 0.01270×10 ^-4

11. Kinematic viscosity (m²/s, 160ºC): 0.00737×10^-4

12. Heat of evaporation (KJ/mol): 49.70

13. Heat of generation (KJ/mol): 242.54

14. Heat of combustion (KJ/mol) : 4337.82

15. Critical temperature (ºC): 456.7

16. Solubility (%, 25ºC, water): 0.4

17. Solubility: difficult Soluble in water, miscible with ethanol, chloroform, ether, benzene, etc. Soluble in sodium hydroxide aqueous solution.

18. Refractive index at room temperature (n²⁰): 1.5442^d

19. Refractive index at room temperature (n²⁵): 1.5204⁷⁵

20. Relative density (25℃, 4℃): 0.9902⁷⁵

21. The standard heat of combustion (enthalpy) of the crystal phase (kJ·mol^-1): -4334.9

22. The standard claim heat (enthalpy) of the crystal phase (kJ·mol ^-1): -242.3

23. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -4420.6

24. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -156.5

25. Gas phase standard entropy (J·mol^-1·K^-1): 391.27

26. Gas phase standard free energy of formation (kJ·mol^-1): -34.0

27. Gas phase standard hot melt (J·mol^-1·K^-1): 163.52

Toxicological data��

1. Acute toxicity: rat oral LD50: 727mg/kg; rat intraperitoneal LD50: 200mg/kg; mouse oral LD50: 400mg/kg; mouse intraperitoneal LD50: 50mg/kg; rabbit Oral LD50: 800mg/kg;

2. Other multiple dose toxicity: Rat oral TDLo: 5075mg/kg/10W-I;

3. Chronic toxicity/carcinogenicity: Mouse skin contact TDLo: 4000mg/kg/20W-I;

4. The steam is irritating to the eyes and respiratory mucosa

Ecological data

BOD5 (five-day biological oxygen demand): 1.5 ThOD: 2.619 This substance is harmful to the environment. Special attention should be paid to the pollution of air, water environment and water sources.

Molecular structure data

1. Molar refractive index: 37.78

2. Molar volume (cm³/mol): 120.4

3. Isotonic specific volume (90.2K ): 297.5

4. Surface tension (dyne/cm): 37.2

5. Polarizability (10^-24cm³): 14.97

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: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 9

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 90.6

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. Avoid contact with strong oxidants. Corrosive and toxic. Can burn when exposed to open fire.

3. Exist in oriental tobacco leaves and smoke.

3. Highly toxic!

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from oxidants 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

1. The crude phenol obtained from the washed oil fraction of coal tar through sodium hydroxide saponification and sulfuric acid acidification contains phenol, cresol and xylenol. Mixed xylenol can be obtained by separation of crude phenol. 3,5-xylenol can be removed by distillation, and the remainder can be distilled. The 225-229°C fraction is collected, cooled and crystallized, and centrifuged to obtain 3,4-xylenol. . In addition, this product can also be obtained by using o-xylene as raw material through sulfonation, alkali fusion, acid precipitation and distillation.

2. Tobacco: OR, 26.

Purpose

Used in raw dyes, disinfectants, solvents, drugs and as antioxidants. Source of 3,4-xylenol and 3,5-xylenol, and can be used as raw material for disinfectants, plasticizers and pesticides. 3,4-xylenol is used to prepare imine resins (engineering plastics), disinfectants, pesticides, dyes and spices, etc. 3,5-xylenol is used as a disinfectant, insecticide, spice, dye, antioxidant, raw material for synthetic resin, etc.

3,4-Dimethylaniline

Published by BDMAEE on 2024-05-08 | Permalink

3,4-dimethylaniline structural formula

Structural formula

Business number	029G
Molecular formula	C8H11N
Molecular weight	121
label	4-amino-o-xylene, 1-amino-3,4-dimethylbenzene, 4-Amino-o-xylene, 3,4-Dimethylaniline, 1-Amino-3,4-dimethylbenzene, Aromatic nitrogen-containing compounds and their derivatives

Numbering system

CAS number:95-64-7

MDL number:MFCD00007810

EINECS number:202-437-4

RTECS number:ZE9450000

BRN number:507414

PubChem number:24847724

Physical property data

1. Properties: The pure product is flake or columnar crystal, colorless to light reddish brown oily liquid.

2. Density (g/mL, 18℃): 1.076

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

4. Melting point (ºC): 49~51

5. Boiling point (ºC, normal pressure): 226

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 98

9. Specific rotation (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. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Slightly soluble in water, chloroform, soluble in petroleum ether, ether, alcohol.

Toxicological data

1. Acute toxicity: rat oral LD50: 812mg/kg; mouse oral LD50: 707mg/kg; wild bird oral LD50: 5600μg/kg;

2. Mutagenicity Properties: Microbial Salmonella Typhimurium Mutations: 5 μmol/plate.

Ecological data

COD (Chemical Oxygen Demand): 30 This substance is harmful to the environment. Special attention should be paid to the pollution of water bodies. Since it is alkaline, special attention should be paid to plants. Special attention should also be paid to vegetables, soil and water organisms.

Molecular structure data

1. Molar refractive index: 40.13

2. Molar volume (cm³/mol): 124.2

3. Isotonic specific volume (90.2K ): 308.3

4. Surface tension (dyne/cm): 37.9

5. Polarizability (10-24cm3): 15.91

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: 1

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 90.6

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

2. The oral LD50 of this product in mice is 707~812mg/kg. Oral ingestion and skin inhalation can cause poisoning.

3. Found in oriental tobacco leaves.

4. Highly toxic!

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from oxidants, acids, acid anhydrides, acid chlorides, and halogens, 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. Packed in 50kg iron drum. Store in a cool, ventilated warehouse, away from fire and heat sources, and away from direct sunlight. Store and transport separately from edible raw materials.

Synthesis method

1. 2-Chloromethyl-4-nitrotoluene is produced by chloromethylation of p-nitrotoluene with dichloromethyl ether, with a yield of 95%; then catalyze it with a nickel catalyst, and heat it at 35-30°C , hydrogenation at 3.5-4MPa produces 3,4-dimethylaniline. Another method is to use 3,4-dimethylacetophenone as raw material. It reacts with hydroxylamine hydrochloride and polyphosphoric acid successively, and finally hydrolyzes to obtain 3,4-dimethylaniline.

2. The preparation method is as follows It is produced by chloromethylation of p-nitrotoluene as raw material, followed by hydrogenation, reduction and dechlorination. Add dichloromethyl ether, p-nitrotoluene, and chlorosulfonic acid into the reaction kettle, stir and react at 15 to 20°C, then hydrolyze, filter, and wash the filter cake to obtain 2-chloromethyl-4-nitrotoluene. Dissolve 2-chloromethyl-4-nitrotoluene in ethanol and add nickel to the reactor. First, nitrogen gas is introduced to replace the air in the reactor, and then hydrogen gas is introduced. Control the temperature to 35-50°C and the pressure to 3.4-3.9 MPa. After the hydrogen is completed, ethanol is recovered by distillation, sodium hydroxide is added to alkalize, and the finished product is obtained by steam distillation.
3,4-dimethylaniline can also be prepared from o-xylene and starting materials.
Dissolve o-xylene in carbon disulfide, add anhydrous aluminum trichloride as a catalyst, and then add acetyl chloride dropwise. After the dropwise addition, react at 90°C for 30 minutes, then add hydrochloric acid, pour into ice water, and divide The aqueous solution was extracted with diethyl ether. The extract was washed with water, dried, evaporated to remove the diethyl ether, and distilled under reduced pressure to obtain 3,4-dimethylacetophenone. Then add 3,4-dimethylacetophenone to the mixture of hydroxylamine hydrochloride, water, potassium acetate, and methanol at a temperature of 40°C, then reflux in a water bath for 2 hours, pour into water, stir, cool, and precipitate Crystallize, filter, wash with water, and recrystallize with petroleum ether to obtain 2-(3,4-dimethylphenyl)acetoxime. Then heat the oximide and polyphosphoric acid in a water bath for 5 to 10 minutes to start to exotherm. Keep it at 120°C for 15 minutes. Recrystallize it from dilute ethanol to obtain acetyl 3,4-dimethylaniline. Then reflux with sulfuric acid and ethanol for 1.5 hours. Concentrate to half, add alkali to make it alkaline, extract with ether, dry, and evaporate the ether to obtain the finished product.

3. Tobacco: OR, 18.

Purpose

1. Used as dye intermediates and in organic synthesis.

2. Used as an intermediate for the pesticide pendimethalin and an intermediate for pharmaceutical vitamin B2.

3,4-Dichlorobenzoic acid

Published by BDMAEE on 2024-05-06 | Permalink

3,4-Dichlorobenzoic acid structural formula

Structural formula

Physical competition number	014V
Molecular formula	C7H4Cl2O2
Molecular weight	190
label	3-4-Dichlorobenzoic acid, herbicide

Numbering system

CAS number:51-44-5

MDL number:MFCD00002492

EINECS number:200-099-2

RTECS number:DG7175000

BRN number:2044777

PubChem number:24862562

Physical property data

1. Properties: White crystal.

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 208.5

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

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor Pressure (kPa, 60ºC): 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

1. Acute toxicity: mouse subcutaneous LD50: 400mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 42.97

2. Molar volume (cm³/mol): 125.8

3. Isotonic specific volume (90.2K ): 341.1

4. Surface tension (dyne/cm): 53.9

5. Polarizability (10-24cm3): 17.03

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 37.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 161

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

�Quality and stability

None

Storage method

Seal and store in a cool place away from light.

Synthesis method

None

Purpose

Used as an intermediate in organic synthesis

3,5-Dichlorobenzoic acid

Published by BDMAEE on 2024-04-28 | Permalink

Structural formula

Business number	014Q
Molecular formula	C7H4Cl2O2
Molecular weight	191.01
label	3,5-Dichlorobenzoic acid, Benzoic acid, 3,5-dichloro-

Numbering system

CAS number:51-36-5

MDL number:MFCD00002494

EINECS number:200-092-4

RTECS number:DG7350000

BRN number:2044776

PubChem number:24861653

Physical property data

1. Properties: brown powder.

2. Density (g/mL, 25/4℃): Undetermined

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

4. Melting point (ºC): 188

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

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (kPa, 25ºC): Undetermined

12. Saturated vapor Pressure (kPa, 60ºC): 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

1. Acute toxicity: mouse subcutaneous LD50: 250mg/kg; mouse abdominal LD50: 237mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 42.97

2. Molar volume (cm³/mol): 125.8

3. Isotonic specific volume (90.2K ): 341.1

4. Surface tension (dyne/cm): 53.9

5. Polarizability (10-24cm3): 17.03

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.2

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: 10

6. Topological molecular polar surface area (TPSA): 101

p>

7. Number of heavy atoms: 29

8. Surface charge: 0

9. Complexity: 786

10. Number of isotope atoms ：0

11. Determine the atomic stereocenter��Number: 7

12. Number of uncertain atomic stereocenters: 0

13. Number of determined chemical bond stereocenters: 0

14. No Determine the number of stereocenters of chemical bonds: 0

15, the number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

None

Purpose

None

2,3,4,5,6-pentafluorobenzyl alcohol

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	04U0
Molecular formula	C7H3F5O
Molecular weight	198
label	None yet

Numbering system

CAS number:440-60-8

MDL number:MFCD00004602

EINECS number:207-126-7

RTECS number:DP0695000

BRN number:2052669

PubChem number:24851790

Physical property data

一 , physical property data

Traits ：White solid

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 37-38

Boiling point (ºC, normal pressure): 114-115

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): 87

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , Toxicological data:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: 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:32.67

2、 Molar volume（m³/mol)：124.2

3、 Isotonic specific volume (90.2K):296.4

4、 Surface tension（dyne/cm)：32.3

5、 Polarizability(10^-24cm³）：12.95

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.5

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 162

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

The preparation method is 2,3,4,5,6-pentafluorobenzoic acid on a Zn electrode in 5% H₂ The product is obtained by fluidized bed electrolysis in SO₄ solution.

Purpose

Intermediates for pharmaceuticals, pesticides, and liquid crystal materials.

Resource:allhdi.com

3,5-Bis(trichloromethyl)benzoic acid

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	07FP
Molecular formula	C9H4F6O2
Molecular weight	258.12
label	3,5-Bistrifluoromethylbenzoic acid, 3,5-bis(trifluoromethyl)benzoic acid, 3,5-Di(Trifluoromethyl)Benzoic Acid, Bis(3,5-Trifluoromethyl)Benzoic Acid, (CF3)2C6H3CO2H, aromatic compounds

Numbering system

CAS number:725-89-3

MDL number:MFCD00000388

EINECS number:211-970-1

RTECS number:DG4448020

BRN number:2058600

PubChem number:24853936

Physical property data

1. Characteristics: white fibrous solid

2. Density (g/mL,25/4℃):1.42

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

4. Melting point (ºC):140 -144

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

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: undetermined

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

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

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

19. Solubility: Undetermined

Toxicological data

Acute toxicity: miceceliacLD50：100mg/ kg

Ecological data

Slightly hazardous to water. Do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems. Do not discharge material into the surrounding environment without government permission

Molecular structure data

1. Molar refractive index: 43.14

2. Molar volume（ m³/mol )：168.9

3. isotonic ratio（90.2K）：383.8

4. Surface Tension(dyne/cm)：26.6

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³）：

7. Polarizability: 17.10

Compute chemical data

1. Hydrophobic parameters Calculate reference value (XlogP）：3.8

2. Hydrogen Bonding Number of donors: 1

3. Hydrogen Bonding Number of receptors: 8

4. Rotatable Number of chemical bonds: 1

5. Topological molecular polarity Surface area (TPSA): 37.3

6. Heavy atoms Quantity: 17

7. Surface charge ：0

8. Complexity ：273

9. Isotope atomic number:0

10. Determine the number of atomic stereocenters:0

11. Uncertain number of stereocenters:0

12. Determine the number of stereocenters of chemical bonds:0

13. Uncertain number of chemical bond stereocenters:0

14. Number of covalent bond units: 1

Properties and stability

Stable under normal temperature and pressure, avoid contact with oxides

Storage method

Keep container tightly sealed Take it out of the container and store it in a cool, dry place

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

2,5-diphenyl-1,3,4-oxadiazole

Published by BDMAEE on 2024-04-08 | Permalink

Structural formula

Business number	07FN
Molecular formula	C14H10N2O
Molecular weight	222.24
label	2,5-diphenyl-1,3,4-oxadiazole, 2,5-diphenyl-1,3,4-oxadiazole, PPD, 2,5-Bisphenyl-1,3,4-Oxadiazole, Heterocyclic compounds

Numbering system

CAS number:725-12-2

MDL number:MFCD00003102

EINECS number:211-968-0

RTECS number:RO0802500

BRN number:170385

PubChem number:24893625

Physical property data

1. Characteristics: white solid

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC):138 -140

5. Boiling point (ºC,13mmHg):231

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: undetermined

8. Flashpoint (ºC.13mmHg):231

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure (kPa,60ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Log value of partition coefficient (water): undetermined

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

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

19. Solubility: insoluble in water

Toxicological data

Acute toxicity: Mouse oral LD50: 888 mg/kg

Ecological data

Slightly hazardous to water. Do not allow undiluted or large quantities of product to come into contact with groundwater, waterways or sewage systems. Do not discharge material into the surrounding environment without government permission

Molecular structure data

1. Molar refractive index: 63.91

2. Molar volume（m³/ mol）：189.2

3. isotonic ratio（90.2K）：496.2

4. Surface Tension(dyne/cm)：47.2

5. Dielectric constant:

6. Dipole moment（10 ^-24cm³)：

7, Polarizability:25.33

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 38.9

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 210

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

Stable under normal temperature and pressure, avoid contact with oxides

Storage method

Keep container tightly sealed Take it out of the container and store it in a cool, dry place

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

3,3′-Dimethyldiphenylamine

Published by BDMAEE on 2024-04-03 | Permalink

Structural formula

Business number	06SX
Molecular formula	C14H15N
Molecular weight	197.28
label	p,p’-Ditolylamine

Numbering system

CAS number:626-13-1

MDL number:MFCD00059315

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character: viscous liquid

2. Density (g/mL, 25/4℃): 1.04

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

4. Melting point (ºC): 200

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

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Ratio Optical rotation (º): Undetermined

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

11. Vapor pressure (kPa, 25ºC): Undetermined

p>

12. Saturated vapor pressure (kPa, 60ºC): 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: Undetermined OK

Toxicological data

None yet

Ecological data

Do not allow large quantities of products that are slightly harmful to water 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: 65.27

2. Molar volume (cm³/mol): 188.0

3. Isotonic specific volume (90.2K ): 475.9

4. Surface tension (dyne/cm): 41.0

5. Polarizability (10^-24cm³): 25.87

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: none

6. Topological molecule polar surface area 12

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 170

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. UncertaintyNumber of stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Keep away from oxides.

Storage method

Store in an airtight container in a cool, dry place. Store away from oxidizing agents.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

1,3,9-Tetramethylxanthine

Published by BDMAEE on 2024-04-03 | Permalink

Structural formula

Business number	05CE
Molecular formula	C8H10N4O2
Molecular weight	194.19
label	2,6-Dihydroxy-1,3,9-trimethylpurine, Isocaffeine

Numbering system

CAS number:519-32-4

MDL number:MFCD00022834

EINECS number:208-267-7

RTECS number:None

BRN number:196140

PubChem ID:None

Physical property data

1. Character: Undetermined

2. Density (g/ cm³,25/4): Undetermined

3. Relative vapor density (g/cm³,AIR=1): Undetermined

4. Melting point (ºC):288-290

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

6. Boiling point (ºC,8kPa): Undetermined

7. Refractive index: Undetermined

8. Flash Point (ºF): Undetermined

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (kPa,25ºC): Undetermined

12. Saturation vapor pressure (kPa,60ºC): Undetermined

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

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil and water (octanol/Water ) Logarithmic value of partition coefficient: undetermined

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

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

19. Solubility:Undetermined

Toxicological data

None yet

Ecological data

This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 50.38

2. Molar volume (m³/mol):133.3

3. isotonic specific volume (90.2K):364.5

4. Surface Tension (dyne/cm):55.7

5. Polarizability（10^-24cm³):19.97

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 58.4

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 293

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

Use and store according to specifications, no decomposition will occur, and avoid contact with oxides

Storage method

Stored in a cool, dry, well-ventilated warehouse . Keep away from fire and heat sources. Prevent direct sunlight. Pack tightly. Store separately from acids and edible chemicals, and avoid mixed storage. Suitable materials should be provided in the storage area to contain leaks.

Synthesis method

None yet

Purpose

None yet

Resource:allhdi.com

2,2,3,3-Tetrafluorosuccinamide

Published by BDMAEE on 2024-04-01 | Permalink

Structural formula

Business number	04KV
Molecular formula	C4H4F4N2O2
Molecular weight	188.08
label	Tetrafluorosuccinimide, 2,2,3,3-Tetrafluoro-succinamide, aliphatic compounds

Numbering system

CAS number:377-37-7

MDL number:None

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): Not available

Relative Vapor density (g/mL, air=1)：Not available

Melting point (ºC): 259

Boiling point (ºC, normal pressure): Not available

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): Not available

Optical rotation (º): Not available

Spontaneous combustion Point or ignition temperature (ºC): Not available

Steam Pressure (kPa, 25ºC): Not available

saturated Vapor pressure (kPa, 60ºC): Not available

Burn Heat (KJ/mol):Not available

Critical Temperature (ºC): Not available

Critical Pressure (KPa): Not available

oil and water Log value of the (octanol/water) partition coefficient:Not available

Explosion Upper limit (%, V/V): Not available

Explosion Lower limit (%, V/V): Not available

Dissolve Properties: Not available

Toxicological data

Two , toxicologyData:

Acute Toxicity:Not available .

Ecological data

Three , Ecological data:

1 ,Other harmful effects: 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: 28.29

2. Molar volume (m³/mol）：118.0

3. isotonic specific volume (90.2K):287.7

4. Surface Tension (dyne/cm):35.2

5. Polarizability（10^-24cm³ ): 11.21

Compute chemical data

1. Reference value for calculation of hydrophobic parameters (XlogP): -0.6

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 6

p>

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 3

6. Topological molecule polar surface area 86.2

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 203

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

Storage method

None

Synthesis method

None

Purpose

None

Resource:allhdi.com