3 – Page 12 – BDMAEE

Fisher’s aldehyde 2-(1,3,3-Trimethylindolin-2-ylidene)acetaldehyde

Published by BDMAEE on 2024-01-16 | Permalink

Structural formula

Business number	01V5
Molecular formula	C13H15NO
Molecular weight	201.26
label	Fisher’s aldehyde, w aldehyde, 1,3,3-Trimethyl-2-methyleneindolineacetaldehyde, 2-(1,3,3-Trimethylindolin-2-ylidene)acetaldehyde, 1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene acetaldehyde, 2-(Formylmethylene)-1,3,3-trimethylindoline

Numbering system

CAS number:84-83-3

MDL number:MFCD00071813

EINECS number:201-565-8

RTECS number:AB2812500

BRN number:None

PubChem number:24879071

Physical property data

1. Character: Uncertain.

2. Density (g/mL,25/4℃): Unsure

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

4. Melting point (ºC):112 -116°C

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

6. Boiling point (ºC,5.2kPa): Unsure

7. Refractive index: Uncertain

8. Flash Point (ºC): Unsure

9. Specific optical rotation (º): Unsure

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

11. Vapor pressure (kPa,25ºC): Unsure

12.

2. Number of hydrogen bond donors:0

3. Number of hydrogen bond acceptors:2

4. Number of rotatable chemical bonds:1

5. Topological molecular polar surface area (TPSA): 20.3

6. Number of heavy atoms:15

7. Surface charge:0

8. Complexity:293

9. Isotopes Number of atoms:0

10. Determine the number of atomic stereocenters:0

11. Uncertain number of atomic stereocenters:0

12. Determine the number of chemical bond stereocenters:1

13. Uncertain number of chemical bond stereocenters:0

14. Number of covalent bond units:1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

lign=left>8. Complexity: 293

9. Isotopes Number of atoms:0

10. Determine the number of atomic stereocenters:0

11. Uncertain number of atomic stereocenters:0

12. Determine the number of chemical bond stereocenters:1

13. Uncertain number of chemical bond stereocenters:0

14. Number of covalent bond units:1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

3,3′-Methylenebis(4-hydroxycoumarin) 3,3′-Methylenebis(4-hydroxycoumarin)

Published by BDMAEE on 2024-01-15 | Permalink

Structural formula

Business number	01E8
Molecular formula	C19H12O6
Molecular weight	336.3
label	Dihydroxycoumarin, Anti-rat pest, Bis(4-hydroxycoumarin-3-yl)methane, Dicumarol, Acadyl, Acavyl, Dicoumarol, Dicumarine, Dicumol, Bis(4-hydroxycoumarin-3-yl)methane, Rodenticide

Numbering system

CAS number:66-76-2

MDL number:MFCD00006857

EINECS number:200-632-9

RTECS number:GN7875000

BRN number:None

PubChem number:24896643

Physical property data

1. Characteristics: white and fine crystallization. Slightly pleasant smell. Slightly bitter.

2. Density (g/mL,25/4℃): Undetermined

3. Relative vapor density ( g/mL,Air =1): Not OK

4. Melting point (ºC): 287～293

5. Boiling point (ºC,Normal pressure): Not OK

6. Boiling point (ºC,5.2kPa): Not OK

7. Refractive index: not OK

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation ( º): Undetermined

10. Spontaneous ignition point or ignition Combustion temperature (ºC) : Undetermined

11. Vapor pressure (kPa,25ºC): Not OK

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

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

19. Solubility: soluble It is slightly soluble in alkaline aqueous solution, pyridine and similar organic bases, slightly soluble in chloroform and benzene, and almost insoluble in water, ethanol and ether.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index:85.38

2. Molar volume (m³/mol）：213.7

3. isotonic specific volume (90.2K):640.7

4. Surface Tension (dyne/cm):80.2

5. Polarizability（10^-24cm³): 33.85

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 6

6. Topological molecule polar surface area 93.1

7. Number of heavy atoms: 25

8. Surface charge: 0

9. Complexity: 605

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 sealed and stored away from light.

Synthesis method

None yet

Purpose

Anticoagulant.

“FONT-SIZE: 9pt; FONT-FAMILY: 宋体; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial; mso-bidi-font-family: Arial”>isotonic ratio (90.2K):640.7

4. Surface Tension (dyne/cm):80.2

5. Polarizability（10^-24cm³): 33.85

Compute chemical data

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

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 6

6. Topological molecule polar surface area 93.1

7. Number of heavy atoms: 25

8. Surface charge: 0

9. Complexity: 605

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 sealed and stored away from light.

Synthesis method

None yet

Purpose

Anticoagulant.

1,1,3,3-Tetramethoxypropane 1,1,3,3-Tetramethoxypropane

Published by BDMAEE on 2024-01-15 | Permalink

Structural formula

Business number	02M7
Molecular formula	C7H16O4
Molecular weight	164.2
label	Malonaldehyde bis(dimethyl acetal)

Numbering system

CAS number:102-52-3

MDL number:MFCD00008488

EINECS number:203-037-2

RTECS number:None

BRN number:1700020

PubChem ID:None

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 0.997

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 183

6. Boiling point (ºC, mmHg): Undetermined

7. Refractive index: 1.407

8. Flash point (ºC): 54

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: Undetermined

Toxicological data

None yet

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 41.37

2. Molar volume (cm³/mol): 170.2

3. Isotonic specific volume (90.2K ): 384.0

4. Surface tension (dyne/cm): 25.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.40

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: 4

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: none

6. Topological molecule polar surface area 36.9

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 68.5

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 oxidizing agents, acid, water contact.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire, heat, water and anti-static. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants and acidic substances, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

It is obtained by reducing 3-nitro-para-aminoanisole with iron powder. Add 60% acetic acid and 3-nitro-p-aminoanisole into the reduction pot, stir for half an hour, and add iron powder. Heat to 60%, keep warm and react until the liquid infiltration ring is colorless, which is the end point, and reduce to generate 4-methoxy-1,2-phenylenediamine.

Purpose

Used as pharmaceutical and dye intermediates, and also as intermediates for agricultural product preservatives

3,4-Dichlorobenzylamine 3,4-Dichlorobenzylamine

Published by BDMAEE on 2024-01-15 | Permalink

Structural formula

Business number	02M4
Molecular formula	C7H7Cl2N
Molecular weight	176.05
label	None yet

Numbering system

CAS number:102-49-8

MDL number:MFCD00008114

EINECS number:203-035-1

RTECS number:None

BRN number:508818

PubChem number:24893975

Physical property data

1. Properties: yellow or colorless liquid.

2. Density (g/mL, 25℃): 1.32

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

4. Melting point (ºC): Undetermined

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

6. Boiling point (ºC, 0.6mmHg): 80-82

7. Refractive index: 1.578

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

None yet

Ecological data

Generally speaking, it is not harmful to water.

Molecular structure data

1. Molar refractive index: 44.49

2. Molar volume (cm³/mol): 133.3

3. Isotonic specific volume (90.2K ): 344.8

4. Surface tension (dyne/cm): 44.7

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 17.63

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 108

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 oxidants, acids, and air.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants and acidic substances, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None yet

Purpose

None yet

3,4-Dichlorobenzyl chloride 3,4-Dichlorobenzyl chloride

Published by BDMAEE on 2024-01-15 | Permalink

Structural formula

Business number	02M3
Molecular formula	C7H5Cl3
Molecular weight	195.48
label	α,3,4-trichlorotoluene, α,3,4-Trichlorotoluene

Numbering system

CAS number:102-47-6

MDL number:MFCD00000906

EINECS number:203-033-0

RTECS number:None

BRN number:386644

PubChem number:24855690

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 1.4110

3. Relative vapor density (g/mL, air=1): 6.76

4. Melting point (ºC): 245～252

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

6. Boiling point (ºC, 14mmHg): 122-124

p>

7. Refractive index: 1.577

8. Flash point (ºC): 110

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: Insoluble in water, soluble in alcohol, acetone and ether.

Toxicological data

None yet

Ecological data

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

Molecular structure data

1. Molar refractive index: 45.80

2. Molar volume (cm³/mol): 141.0

3. Isotonic specific volume (90.2K ): 354.2

4. Surface tension (dyne/cm): 39.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.15

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: 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: 10

8. Surface charge: 0

9. Complexity: 105

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 oxidizing agents,�, Contact with amines and alcohols.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, amines, and alcohols, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

None yet

Purpose

Used as an organic synthesis intermediate for pesticides, medicines, dyes, etc.

3,4-Dimethylbenzyl Chloride (including isomers) 3,4-Dimethylbenzyl Chloride

Published by BDMAEE on 2024-01-15 | Permalink

Structural formula

Business number	02M2
Molecular formula	C9H11Cl
Molecular weight	154.64
label	1-(Chloromethyl)-3,4-dimethylbenzene, 1-(Chloromethyl)-3,4-dimethylbenzene

Numbering system

CAS number:102-46-5

MDL number:MFCD00000910

EINECS number:203-032-5

RTECS number:None

BRN number:None

PubChem number:24893459

Physical property data

1. Properties: Undetermined

2. Density (g/mL, 25℃): 1.056

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

4. Melting point (ºC): Undetermined

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

6. Boiling point (ºC , 24mmHg): 116-117

7. Refractive index: 1.54

8. Flash point (ºC): Undetermined

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 Determined

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

p>

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 45.66

2. Molar volume (cm³/mol): 149.6

3. Isotonic specific volume (90.2K ): 357.8

4. Surface tension (dyne/cm): 32.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 18.10

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 3

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: 10

8. Surface charge: 0

9. Complexity: 101

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 yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

3,4-Dichlorophenyl isocyanate 3,4-Dichlorophenyl isocyanate

Published by BDMAEE on 2024-01-15 | Permalink

Structural formula

Business number	02LZ
Molecular formula	C7H3Cl2NO
Molecular weight	188
label	3,4-Dichlorophenyl isocyanate, Isocyanic Acid 3,4-Dichlorophenyl Ester

Numbering system

CAS number:102-36-3

MDL number:MFCD00002017

EINECS number:203-026-2

RTECS number:NQ8760000

BRN number:608325

PubChem number:24854744

Physical property data

1. Properties: white to light brown solid.

2. Density (g/mL, 25℃): Undetermined

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

4. Melting point (ºC): 42~44

5. Boiling point (ºC, 2.34kpa): 118~120

6. Boiling point (ºC, 4kPa): 133

7. Refractive index: Undetermined

8. Flash point (ºC): >110

9. Specific rotation (º): Undetermined

7. p>

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

11. Vapor pressure (mmHg, 20ºC): 0.2

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: Soluble in organic solvents such as toluene and chlorobenzene.

Toxicological data

Acute toxicity: Rat oral LD50: 91mg/kg; Rat inhalation LC50: 2700mg/m3/4H; Rat skin contact LD: >5mg/kg; Rat peritoneal cavity LDLo: 100mg/kg; Mouse inhalation LC50: 140mg/m3/2H;

Ecological data

This substance may be harmful to the environment and it is recommended not to let it enter the environment.

Molecular structure data

1. Molar refractive index: 45.36

2. Molar volume (cm³/mol): 137.2

3. Isotonic specific volume (90.2K ): 352.9

4. Surface tension (dyne/cm): 43.7

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 17.98

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: 1

5. InterconversionNumber of conformers: None

6. Topological molecule polar surface area 29.4

7. Number of heavy atoms: 11

8. Surface charge: 0

p>

9. Complexity: 179

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12 .The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 0

14. The uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with strong oxidants, strong bases, alcohols, amines, and water.

Storage method

Store in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. They should be stored separately from oxidants, alkalis, alcohols, amines, food chemicals, etc., 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

The preparation method is to add toluene as the solvent in the reaction kettle, pass in a certain amount of phosgene under cooling, then dropwise add the toluene solution of 3,4-dichloroaniline, and continuously stir for a certain period of time, and control the reaction temperature at 0~3℃, then move to the hot reaction pot and continue to pass phosgene and heat it to a certain temperature. At this time, a large amount of hydrogen chloride and phosgene escape, which is absorbed by toluene. The tail gas enters the tail gas treatment device and becomes transparent through the solution. liquid, use nitrogen to drive away the remaining phosgene and hydrogen chloride at the end of the reaction, then move it to the distillation kettle, and evaporate the solvent to obtain the finished product.

Purpose

Used as pesticide and pharmaceutical intermediates.

Intermediates for the synthesis of herbicides linuron, benzofuron and diuron.

3,4-Dihydroxyphenylacetic acid 3,4-Dihydroxyphenylacetic acid

Published by BDMAEE on 2024-01-15 | Permalink

Structural formula

Business number	02LY
Molecular formula	C8H8O4
Molecular weight	168.15
label	4-Carboxymethylcatechol, dihydroxyphenylacetic acid, Homoprotocatechuic acid, Dopacetic acid, Dihydroxyphenylacetic acid, acidic solvent

Numbering system

CAS number:102-32-9

MDL number:MFCD00004338

EINECS number:203-024-1

RTECS number:AH0590000

BRN number:2211017

PubChem ID:None

Physical property data

1. Properties: white powder.

2. Density (g/mL, 25℃): 1.478

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

4. Melting point (ºC): 128~132

5. Boiling point (ºC, normal pressure): 418.4

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): 221

9. Specific rotation (º): Undetermined

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

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

Toxicological data

Mutagenicity: DNA inhibition test: human lymphocytes, 1mmol/L; Cell production analysis test: hamster ovary, 100mg/L;

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: 41.12

2. Molar volume (cm³/mol): 113.7

3. Isotonic specific volume (90.2K ): 335.6

4. Surface tension (dyne/cm): 75.8

5. Dielectric constant:

6. Dipole moment (10^-24cm³)��

7. Polarizability: 16.30

Compute chemical data

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

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 28

6. Topological molecule polar surface area 77.8

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 168

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 oxidants and alkali.

2. Found in burley tobacco leaves.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. Keep container tightly sealed. They should be stored separately from oxidants and alkali, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Tobacco: BU, 26.

Purpose

None yet

1,3,5-Triethylbenzene 1,3,5-Triethylbenzene

Published by BDMAEE on 2024-01-15 | Permalink

Structural formula

Business number	02LU
Molecular formula	C12H18
Molecular weight	162.27
label	1,3,5-triethylbenzene

Numbering system

CAS number:102-25-0

MDL number:MFCD00009261

EINECS number:203-017-3

RTECS number:None

BRN number:2039481

PubChem number:24889359

Physical property data

1. Properties: colorless liquid.

2. Density (g/mL, 25℃): 0.862

3. Liquid phase standard hot melt (J·mol^-1·K^-1): 286.4

4. Melting point (ºC): -66

5. Boiling point (ºC, normal pressure): 215

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.495

8. Solubility parameter (J·cm^-3)^0.5: 17.408

9. van der Waals area (cm²·mol^-1): 1.483× 10¹⁰

10. van der Waals volume (cm³·mol^-1): 104.460

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

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

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

14. Critical temperature (K): 3405.85

15. Critical density (g·cm^-3): 0.26

16. Critical volume (cm³·mol^-1): 624

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: 54.90

2. Molar volume (cm³/mol): 187.8

3. Isotonic specific volume (90.2K ): 437.0

4. Surface tension (dyne/cm): 29.2

5. Dielectric constant: 2.34

6. Dipole moment (10^-24cm³):

7. Polarizability: 21.76

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 4.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 81.4

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 andStability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Triallyl cyanurate 2,4,6-Trisallyloxy-1,3,5-triazine

Published by BDMAEE on 2024-01-12 | Permalink

Structural formula

Business number	02KG
Molecular formula	C12H15N3O3
Molecular weight	249.27
label	1,3,5-triallyl cyanurate, Triallyl cyanurate, Cyanuric Acid Triallyl Ester

Numbering system

CAS number:101-37-1

MDL number:MFCD00006049

EINECS number:202-936-7

RTECS number:XZ2080000

BRN number:235560

PubChem number:24857438

Physical property data

1. Properties: colorless low melting point solid

2. Density (g/mL, 20℃): 1.11

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

4. Melting point (ºC): 26-28

5. Boiling point (ºC, normal pressure): 162

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

7. Refractive index: 1.5037-1.5049

8. Flash point (ºC): Not determined

9. Specific rotation (º): Not determined

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

11. Vapor pressure (mmHg, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 25ºC): 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 ethanol, acetone and hydrocarbons.

Toxicological data

Acute toxicity: Rat oral LD50: 590mg/kg; Rat inhalation LC50: >333mg/m3/1H; Mouse intravenous injection LD50: 180mg/kg; Rabbit skin contact LD50: 8600mg/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 67.53

2. Molar volume (cm³/mol): 225.4

3. Isotonic specific volume (90.2K ): 565.4

4. Surface tension (dyne/cm): 39.5

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 26.77

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 9

5. Mutator variationNumber of solids: None

6. Topological molecule polar surface area 66.4

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 219

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

None yet

Storage method

None yet

Synthesis method

Prepared from the reaction of cyanuric chloride and allyl alcohol under alkali catalysis.

Purpose

As a cross-linking agent and curing agent, it can be used in PMMA, polyolefins, etc. to improve their thermal and oxygen stability and mechanical strength.