Application – Page 162

dibromobiphenyl

Published by BDMAEE on 2024-05-16 | Permalink

Dibromobiphenyl structural formula

Structural formula

Business number	025D
Molecular formula	C12H8Br2
Molecular weight	312.00
label	4,4′-Dibromobiphenyl, 4,4-Dibromobiphenyl, 4,4′-Dibromobiphenyl, 4,4′-dibromobiphenyl, 4,4′-dibromobiphenyl, 4,4′-Diphenylbromobenzene, p’-Dibromobiphenyl, 4,4′-Dibromo-1,1′-biphenyl

Numbering system

CAS number:92-86-4

MDL number:MFCD00000101

EINECS number:202-198-6

RTECS number:None

BRN number:2044701

PubChem number:24860793

Physical property data

1. Properties: brown oily substance.

2. Gas phase standard entropy (J·mol^-1·K^-1): 468.1

3. Gas phase standard Hot melt (J·mol^-1·K^-1): 200.7

4. Melting point (ºC): 168

5. Boiling point (ºC, normal pressure): 355-360

6. Boiling point (ºC, 666Pa): 155～175

7. Refractive index: Undetermined

8. Flash point (ºC): Not determined

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

19. Solubility: soluble in benzene, slightly soluble in hot ethanol, insoluble in water

Toxicological data

None

Ecological data

Molecular structure data

1. Molar refractive index: 66.22

2. Molar volume (cm³/mol): 187.0

3. Isotonic specific volume (90.2K ): 481.6

4. Surface tension (dyne/cm): 43.9

5. Polarizability (10^-24cm³): 26.25

Compute chemical data

1. Calculation of hydrophobic parametersTest value (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms :14

8. Surface charge: 0

9. Complexity: 145

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

This product should be kept sealed.

Synthesis method

Obtained by bromination of biphenyl: contact biphenyl with bromine vapor for 8 hours to form an orange solid, and place it in a fume hood for more than 4 hours to obtain a crude product. The melting point is about 152℃. Recrystallize it with benzene to obtain the finished product. The yield is 75%~77%.

Purpose

Used as intermediates for dyes and organic pigments

2-Methyltetrahydrofuran

Published by BDMAEE on 2024-05-16 | Permalink

2-Methyltetrahydrofuran Structural Formula

Structural formula

Business number	02B6
Molecular formula	C5H10O
Molecular weight	86.13
label	Tetrahydro-2-methylfuran, 2-Methyltetrahydropran, Tetrahydro-2-methylfuran, Tetrahydrosilvan, Ether and acetal solvents, Heterocyclic compounds

Numbering system

CAS number:96-47-9

MDL number:MFCD00005367

EINECS number:202-507-4

RTECS number:LU2800000

BRN number:102448

PubChem number:24865929

Physical property data

1. Properties: colorless liquid with an ether-like odor.

2. Relative density: 0.8552

3. Freezing point (ºC): -136

4. Melting point (ºC): -137.2

5. Boiling point (ºC): 80

6. Refractive index (25ºC): 1.4025

7. Flash point (ºC): -11

8. Solubility: Soluble in water, the solubility in water increases with the decrease of temperature, and is easily soluble in organic solvents such as ethanol, ether, benzene and chloroform.

9. Refractive index at room temperature (n²⁰): 1.4059²¹

10. Critical temperature (ºC): 263.85

11. Critical pressure (MPa): 3.76

12. Critical density (g·cm^-3): 0.322

13 . Critical volume (cm³·mol^-1): 267

14. Critical compression factor: 0.225

15. Eccentricity factor: 0.264

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit eye contact, 500mg/24HREACTION SEVERITY, slight reaction; 2. Acute toxicity: rat inhalation LC50: 6000ppm/4H; rabbit skin contact LD50: 4500mg/kg;

Ecological data

General remarks

Water hazard class 1 (German Regulation) (self-assessment via list) The 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: 24.76

2. Molar volume (cm³/mol): 99.7

3. Isotonic specific volume (90.2K ): 224.1

4. Surface tension (dyne/cm): 25.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 9.81

Compute chemical data

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

2. Number of hydrogen bond donors: 0

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 9.2

7.Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 43.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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 exposure to air. Avoid contact with strong oxidants and humid air. It is easily oxidized in the air and can easily cause combustion when exposed to open flames or high heat.

The toxicity is similar to that of 2-methylfuran, see 2-methylfuran for details.
　

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 30℃. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants, etc. 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 spill treatment equipment and suitable containment materials.

2. Packed in iron drums. Store in a cool, ventilated, dry warehouse. Fireworks are strictly prohibited. Handle it with care when transporting, and do not turn it upside down to avoid collision. Store and transport according to regulations for flammable and toxic substances. Packed in iron drum, net weight 170kg/drum.

Synthesis method

Originated by catalytic hydrogenation of 2-methylfuran. When the catalytic hydrogenation reaction uses a palladium chloride catalyst, the main product is acetyl propyl alcohol (see 00420), but the by-product 2-methyltetrahydrofuran can also be recovered.

Purpose

It is used as a solvent for resins, natural rubber, ethyl cellulose and chloroacetic acid-vinyl acetate copolymer; it is also a raw material in the pharmaceutical industry and can be used in the synthesis of anti-hemorrhoidal drugs such as primaquine phosphate.

trypan blue

Published by BDMAEE on 2024-05-16 | Permalink

Trypan blue structural formula

Structural formula

Business number	01H6
Molecular formula	C34H24N6O14S4Na4
Molecular weight	960.81
label	Direct blue 14, trypan blue, 4-Chloro-3-iodotrifluorotoluene, 4-Chloro-3-iodobenzotrifluoro, trypan blue, Trypan Blue, 3,3′-{[3,3′-Dimethyl(1,1′-biphenyl)-4,4′-diyl]bis(azo)}bis(5-amino-4-hydroxy-2,7-naphthalenedisulfonic Acid ) Tetrasodium Salt, Diamine Blue, Niagara Blue, Direct blue 14

Numbering system

CAS number:72-57-1

MDL number:MFCD00003969

EINECS number:200-786-7

RTECS number:QJ6475000

BRN number:4360496

PubChem number:24858268

Physical property data

1. Character:Blue-gray powder

2. Density (g/mL,25/4℃): Unsure

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

4. Melting point (ºC):> 300

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

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

7. Refractive index:Not sure

8. Flash Point (ºC): Unsure

9. Specific optical rotation (º): Unsure

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

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

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

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

14. Critical temperature (ºC): Unsure

15. Critical pressure (KPa): Unsure

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

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

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

19. Solubility:Soluble in water, slightly soluble in ethanol, insoluble in other organic solvents

Toxicological data

None

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Hydrogen Bonding Number of donors: 4

2. Hydrogen Bonding Number of receptors: 20

3. Rotatable Number of chemical bonds: 5

4. Interchange Number of isomers: 231

5. Topological molecules Polar surface area (TPSA）：364

6. Heavy atoms Quantity: 62

7. Surface charge ：0

8. Complexity ：2030

9. Isotope atomic number:0

10. Determine the number of atomic stereocenters:0

11. Uncertain number of atomic stereocenters:0

12. Determine the number of stereocenters of chemical bonds:2

13. Uncertain number of chemical bond stereocenters:0

14. Number of covalent bond units: 5

Properties and stability

None

Storage method

This product should be sealed and stored in a cool, dry place.

Synthesis method

by3,3′-Sodium nitrite for dimethylbenzidine After diazotization with hydrochloric acid, in alkaline medium with HAcid coupling, followed by salting out, filtration and drying.

Purpose

Mainly used for cotton, linen, viscose and other cellulose Fiber dyeing can also be used for silk, nylon, and viscose/Dyeing of cotton blended fabrics, and can also be used for paper, leather and biological dyeing.

2-Imidazolidinylthione

Published by BDMAEE on 2024-05-16 | Permalink

2-Imidazolidinylthione structural formula

Structural formula

Business number	02B5
Molecular formula	C3H6N2S
Molecular weight	102.16
label	N,N’-Diethylenethiourea, Ethylene Thiourea, Ethylene Thiourea, Ethylene Thiourea, Tetrahydroimidazole-2-thione, 2-Thioimidazoline, Acid copper plating brightener N, Accelerator NA, ethylenethiourea, 2-imidazolidin ethione, 2-mercaptoimidazoline, 2-Thioxoimidazolidine, N,N’-Ethylenethiourea, accelerator NA, Imidazoline vulcanization accelerator, Auxiliary brightener for sulfate copper plating

Numbering system

CAS number:96-45-7

MDL number:MFCD00005276

EINECS number:202-506-9

RTECS number:NI9625000

BRN number:106275

PubChem number:24869052

Physical property data

1. Properties: white needle-like crystals

2. Density (g/mL, 20℃): 1.41~1.45

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

4. Melting point (ºC): 203～204

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

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

7. Refractive index: Undetermined

8. Flash point (ºC): 252

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

19. Solubility: Soluble in alcohol, ethylene glycol and pyridine, insoluble in ether, benzene, chloroform and petroleum ether.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 28.30

2, Molar volume (cm³/mol): 79.9

3, Isotonic specific volume (90.2K): 223.6

4. Surface tension (dyne/cm): 61.1

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 11.21

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: 0

5. Number of tautomers: 2

6. Topological molecule polar surface area 56.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 63.2

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

It is stable under normal temperature and pressure.

Storage method

Packed in wooden barrels or woven bags and stored in dry warehouses. Pay attention to moisture-proof and keep away from fire sources (this product is flammable).

Synthesis method

1. In the glass-lined reaction pot, add water and ethylenediamine, lower the temperature by 20°C, add carbon disulfide, control it at 35-40°C, react for 4 hours, raise the temperature to recover the carbon disulfide, and generate vinyl dithiocarbamic acid Salt. Cool the vinyldithiocarbamate to below 50°C, add hydrochloric acid, release hydrogen sulfide when the temperature rises, and cyclize to generate ethylene thiourea. During the cyclization reaction, acetic acid can also be used instead of hydrochloric acid for the reaction. The crude ethylene thiourea obtained is dissolved in boiling water, filtered, cooled to precipitate crystals, and dehydrated, dried, and pulverized to obtain the finished product. (kg/ton) Ethylenediamine (70%) 740 Carbon disulfide (95%) 1250.

2. Put 24 kg of ethylenediamine, 48 kg of industrial alcohol, and 60 kg of distilled water into the reaction kettle in sequence. While stirring, slowly add 32 kg CS₂, and control the temperature at around 60°C during the dropwise addition. After adding CS₂, raise the temperature to 100 ℃ and reflux for 1 hour. Then add 3.6 kg concentrated hydrochloric acid and reflux for 9 to 10 hours. Crystallizes on cooling. The product was obtained by suction filtration, washing and drying with acetone. The yield is about 80% to 85%.

3. Ethylene thiourea (accelerator NA-22 or ETU) is prepared using water as the reaction medium and carbon disulfide and ethylenediamine as raw materials. The reaction is carried out in two steps.
① Carbon disulfide undergoes an addition reaction with ethylenediamine under the action of water to form the intermediate product ethylamine amino acid:

②The second step is the cyclization of ethylamino acid under the action of water to obtain the final product ethylene
Thiocarbamide:

Purpose

1. Used as an accelerator for chloroprene rubber, chlorosulfonated polyethylene rubber, chlorohydrin rubber, and polyacrylate rubber. Used as copper plating brightener. 2. This product is an imidazoline vulcanization accelerator, which can be used in various types of chloroprene rubber, chlorohydrin rubber, chlorosulfonated polyethylene rubber, polyacrylate rubber, etc. It is especially suitable for use as chloroprene rubber in non-vulcanized systems. safety accelerator. Usually below 100~500℃, by selecting an appropriate amount of blending system, you can achieve rapid and optimal vulcanization with safe operation. Its vulcanized products have high tensile strength and small permanent compression deformation. When used in the non-vulcanized system of W-type (i.e. 54-1 type) chloroprene rubber, the effect is remarkable. It is usually used together with zinc oxide and magnesium oxide and is mainly used in industrial products. It is easy to disperse in rubber materials, does not pollute, and does not change color. The dosage in general products is 0.25 to 1.5 parts.
3. This product is also an auxiliary brightener for sulfuric acid copper plating. This product is also used as an intermediate for fine chemicals in the manufacture of antioxidants, insecticides, fungicides, dyes, pharmaceuticals and synthetic resins. 4.Used as copper plating brightener, often used in conjunction with copper plating brightener M, etc.

4-(dimethylamino)-3′-methylazobenzene

Published by BDMAEE on 2024-05-16 | Permalink

4-(dimethylamino)-3'-methylazobenzene structural formula

Structural formula

Business number	016Z
Molecular formula	C15H17N3
Molecular weight	239.32
label	3′-MDAB

Numbering system

CAS number:55-80-1

MDL number:None

EINECS number:200-243-4

RTECS number:BX8250000

BRN number:None

PubChem ID:None

Physical property data

None

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 76.08

2. Molar volume (m³/mol）：234.6

3. isotonic specific volume (90.2K):574.6

4. Surface Tension (dyne/cm):36.0

5. Polarizability（10^-24cm³):30.16

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: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 28

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 267

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

EDT

Published by BDMAEE on 2024-05-16 | Permalink

EDT structural formula

Structural formula

Business number	01H5
Molecular formula	C18H20Cl2
Molecular weight	307.26
label	Ethylan, B Didi, 1,1-Dichloro-2,2-bis(p-ethylphenyl)ethane, 1,1-Dichloro-2,2-bis(p-ethylphenyl)ethane, Organochlorine pesticides

Numbering system

CAS number:72-56-0

MDL number:MFCD00045254

EINECS number:200-785-1

RTECS number:KH5790000

BRN number:2054366

PubChem number:24869130

Physical property data

Toxicological data

Acute toxicity: Rat oral LD50: 6600 mg/kg; Rat intravenous LD50 ：73 mg/kg；

Mouse oral LD50: 6600 mg/kg; Mouse veinLD50: 173 mg/kg; Wild Bird Oral ScriptureLD50: 9 mg/kg;
Tumorogenic: miceOral SutraTDLo：210 gm/kg/2Y-C;Mouse oral passageTD：547 gm/kg/2Y-C;
Reproduction: Mouse subcutaneous injectionTDLo ：900 mg/kgSEX/DURATION: female 6-14 day(s) after conception;
Mutagenic:SalmonellaGene mutation microbial testing system：333 ug/plate;

Ecological data

None

Molecular structure data

1. Molar refractive index:88.95

2. Molar volume (m³/mol）：274.8

3. Isotonic specific volume (90.2K): 684.2

4. Surface Tension (dyne/cm):38.3

5. Polarizability（10^-24cm³):35.26

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 6.6

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 237

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

thioridazine

Published by BDMAEE on 2024-05-16 | Permalink

Thioridazine structural formula

Structural formula

Business number	013U
Molecular formula	C21H26N2S2
Molecular weight	370.57
label	thioridazine, 10-[2-(1-methyl-2-piperidinyl)ethyl]-2-methylthio-10H-phenothiazine, thioridazine, Thiopridine, thioetherazine, 10-((1-methyl-2-piperidyl)ethyl)-2-(methylthio)-phenothiazin, 10-(2-(1-methyl-2-piperidinyl)ethyl)-2-(methylthio)-10h-phenothiazin, 10-(2-(1-methyl-2-piperidyl)ethyl)-2-(methylthio)-phenothiazin, 10-(2-(1-Methyl-2-piperidyl)ethyl)-2-(methylthio)phenothiazine

Numbering system

CAS number:50-52-2

MDL number:MFCD00242875

EINECS number:200-044-2

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: Crystal.

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

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

4. Melting point (ºC): 72～74℃

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

6. Boiling point (ºC, 5.2 kPa) : 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, 25 ºC): Undetermined

12. Saturated vapor pressure (kPa, 60 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: Undetermined

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 112.80

2. Molar volume (cm³/mol): 299.5

3. Isotonic specific volume (90.2K): 829.1

4. Surface Tension (dyne/cm): 58.6

5. Polarizability (10-24cm3): 44.71

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: 4

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 57.1

7. Number of heavy atoms: 25

8. Surface charge: 0

9. Complexity: 432

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

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

This product should be sealed and stored in a dry place away from light.

Synthesis method

This product is crystallized from acetone

Purpose

This product has a sedative effect and is used for patients with neurosis, alcohol dependence withdrawal, chorea, mental disorders accompanied by tension, anxiety and somatosensory abnormalities, and schizophrenia patients. It also has obvious anticholinergic effects. The preparation is a tablet.

2-chlorothiophene

Published by BDMAEE on 2024-05-16 | Permalink

2-Chlorothiophene Structural Formula

Structural formula

Business number	02B4
Molecular formula	C4H3ClS
Molecular weight	118.59
label	2-Thienyl chloride

Numbering system

CAS number:96-43-5

MDL number:MFCD00005421

EINECS number:202-505-3

RTECS number:XM8575000

BRN number:104652

PubChem number:24849555

Physical property data

1. Properties: Colorless liquid.

2. Density (g/mL, 20℃): 1.285

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

4. Melting point (ºC): -72

5. Boiling point (ºC, normal pressure): 128-129

6. Boiling point (ºC, kPa): Undetermined

p>

7. Refractive index: 1.547

8. Flash point (ºC): 22

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: Undetermined

Toxicological data

1. Acute toxicity: Rat oral LD5O: 129-516mg/kg

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 29.53

2. Molar volume (cm³/mol): 90.8

3. Isotonic specific volume (90.2K ): 226.3

4. Surface tension (dyne/cm): 38.4

5. Polarizability (10-24cm3): 11.70

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 28.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 46.8

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 oxides.

Storage method

Store in a cool place, ventilated warehouse. Keep away from fire, heat sources, anti-static and anti-explosion. Keep container tightly sealed. should be kept away from oxidizer, do not store together. 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 spill treatment equipment and suitable containment materials.

Synthesis method

None

Purpose

None

cyclopentanol

Published by BDMAEE on 2024-05-16 | Permalink

Cyclopentanol structural formula

Structural formula

Business number	02B3
Molecular formula	C5H10O
Molecular weight	86.13
label	Hydroxycyclopentane, Hydroxycyclopentane, drug solvents, fragrance solvent

Numbering system

CAS number:96-41-3

MDL number:MFCD00001363

EINECS number:202-504-8

RTECS number:None

BRN number:1900556

PubChem number:24857911

Physical property data

1. Properties: colorless viscous liquid with pleasant smell. ^[1]

2. Melting point (℃): -19^[2]

3. Boiling point (℃): 140.4^[3]

4. Relative density (water=1): 0.95 (20℃)^[4]

5. Relative vapor density (air = 1): 2.97^[5]

6. Saturated vapor pressure (kPa): 252.2 (25℃)^[6]

7. Octanol/water partition coefficient: 0.71^[7]

8. Flash point (℃): 51 (CC)^[8]

9. Solubility: Slightly soluble in water, soluble in ethanol, acetone, and ether. ^[9]

10. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -3096.66

11. Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -300.03

12. Liquid phase standard entropy (J·mol^-1·K^-1): 205.9

13. Liquid phase standard formation free energy (kJ·mol^-1): -127.70

14. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -3154.15

15. Gas phase standard claimed heat (enthalpy) ( kJ·mol^-1): -242.55

16. Gas phase standard entropy (J·mol^-1·K^-1): 345.57

17. Gas phase standard formation free energy (kJ·mol^-1): -111.45

18. Gas phase standard hot melt ( J·mol^-1·K^-1)：105.13

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

Ecological data

1. Ecotoxicity^[10] IC50: 28~255mg/L (72h) (algae)

2. Biodegradability^[11] Activated sludge method, 95% degradation in 5 days.

3. Non-biodegradability^[12] In the air, when the hydroxyl radical concentration is 5.00×105 pieces/cm³, the degradation half-life is 1.5d (theoretical).

Molecular structure data

1. Molar refractive index: 24.64

2. Molar volume (cm³/mol): 85.7

3. Isotonic specific volume (90.2K ): 206.9

4. Surface tension (dyne/cm): 33.9

5. Polarizability: 9.77

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.8

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 0

5. Interaction�Number of isomers: None

6. Topological molecule polar surface area 20.2

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 37.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. The number of uncertain stereocenters of atoms: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[13] Stable

2. Incompatible substances^[14] Strong oxidizing agent

3. Polymerization hazard^[15] No polymerization

Storage method

Storage Precautions^[16] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. Keep container tightly sealed. should be kept away from oxidizer, do not store together. 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 spill treatment equipment and suitable containment materials.

Synthesis method

1. Cyclopentanone is obtained by dry distillation of adipic acid under the action of sodium hydroxide. It is obtained by hydrogenating cyclopentanone and lithium aluminum tetrahydrogen in diethyl ether at room temperature. Or hydrogenate cyclopentanone in the presence of a chromium-copper catalyst at 150°C and 150 atmospheres or in the presence of a platinum catalyst at 0.2-0.3MPa to obtain a crude product, which can then be crudely distilled to obtain the finished product. Raw material consumption quota: adipic acid 2500kg/t, barium hydroxide 900kg/t.

2. Preparation method:

Into a reaction bottle equipped with a stirrer, thermometer, and reflux condenser, add 84g (1.0mol) of cyclopentanone (2), 750mL of diethyl ether and 150mL of water. Add 69g (3.0 mol) of metallic sodium (sodium wire and small pieces of sodium) as quickly as possible under vigorous stirring. You can cool the reaction bottle with ice water or rinse the reaction bottle with running water. When the metallic sodium has completely reacted, cool it, separate the upper ether layer, wash it with 25 mL dilute hydrochloric acid (1:1), then wash it with 25 mL water, dry it with anhydrous sodium sulfate or anhydrous potassium carbonate, fractionate, and collect 139~142 ℃ fraction, 78g of cyclopentanol (1) was obtained, with a yield of 90%. ^[18]

Purpose

Used as solvent and dye intermediate for spices and pharmaceuticals. ^[17]

p,p’-Didiyi

Published by BDMAEE on 2024-05-16 | Permalink

p,p'-Didiyi structural formula

Structural formula

Business number	01H4
Molecular formula	C14H8Cl4
Molecular weight	318.03
label	4,4′-DDE, 2,2-bis(p-chlorophenyl)-1-chloroethylene, 1,1-dichloro-2,2-bis(p-chlorophenyl)ethylene, 1,1′-(dichlorovinylidene)bis(4-chlorobenzene), 1,1-dichloro-2,2-bis(4-chlorophenyl)ethylene, 1,1-dichloro-2,2-bis(4-chorophenyl)ethylene, (ClC6H4)2C=CCl2, Organochlorine pesticides

Numbering system

CAS number:72-55-9

MDL number:MFCD00003284

EINECS number:200-679-5

RTECS number:KV9450000

BRN number:1913355

PubChem number:24847587

Physical property data

1. Character: white crystal

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 88-90

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

6 . Boiling point (ºC1.01kPa): 316.5

7. Refractive index: Uncertain

8. Flash point (ºC): 11

9. Specific rotation Degree (º): Uncertain

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

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

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

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

14. Critical temperature ( ºC): Uncertain

15. Critical pressure (KPa): Uncertain

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

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

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

19. Solubility: Soluble in most organic solvents

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 79.88

2. Molar volume (cm³/mol): 226.8

3. Isotonic specific volume (90.2K ): 589.8

4. Surface tension (dyne/cm): 45.7

5. Polarizability (10^-24cm³): 31.66

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: None

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 18

8. Surface charge :0

9. Complexity: 269

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be sealed, cool, dry and protected from light.

Synthesis method

None

Purpose

Organic synthesis. Pesticide residue analysis standards.