4 – Page 3 – BDMAEE

2,4,4-Trimethyl-2-pentanol

Published by BDMAEE on 2024-03-15 | Permalink

Structural formula

Business number	079E
Molecular formula	C8H18O
Molecular weight	130.23
label	2-Hydroxy-2,4,4-trimethylpentane, aliphatic compounds

Numbering system

CAS number:690-37-9

MDL number:MFCD00101611

EINECS number:None

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless and transparent liquid.

2. Density (g/mL, 25/4℃): 0.819

3. Relative density (20℃, 4℃): 0.823

4 . Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 164.4

6. Refractive index at room temperature (n²⁵): 1.426

7. Refractive index at room temperature (n²⁰): 1.428

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Not determined

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

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

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

p>

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

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

19. Dissolution Sex: Undetermined.

Toxicological data

None

Ecological data

Generally not hazardous to water, do not discharge material into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 40.57

2. Molar volume (cm³/mol): 158.1

3. Isotonic specific volume (90.2K ): 357.3

4. Surface tension (dyne/cm): 26.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.08

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.2

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 20.2

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 87.2

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters�:0

12. Uncertain number of stereocenters of atoms: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Uncertain chemical bonds Number 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. Avoid sources of fire.

Synthesis method

None

Purpose

None

Ethyl 2-(ethoxymethylene)-4,4,4-trifluoroacetoacetate

Published by BDMAEE on 2024-03-13 | Permalink

Structural formula

Business number	05U1
Molecular formula	C9H11F3O4
Molecular weight	240.18
label	Ethoxy-2-methylenetrifluoroacetoacetate, Medicine

Numbering system

CAS number:571-55-1

MDL number:MFCD02677683

EINECS number:None

RTECS number:None

BRN number:None

PubChem number:24867645

Physical property data

1. Physical property data

1. Density (g/mL ,25/4℃)：1.235

2. Flashpoint ():104

3. Boiling point (ºC,1mmHg ): 80-82

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 47.65

2. Molar volume (m³/mol）：193.8

3. isotonic specific volume (90.2K):446.6

4. Surface Tension (dyne/cm):28.1

5. Polarizability（10^-24cm³):18.89

Compute chemical data

4. Calculated chemical data:

1. Hydrophobic parameters Calculate reference value (XlogP）：3.5

2. Hydrogen Bonding Number of donors: 1

3. Hydrogen Bonding Number of receptors: 2

4. Rotatable Number of chemical bonds: 4

5. Topological molecules Polar surface area (TPSA）：37.3

6. Heavy atoms Quantity: 15

7. Surface charge ：0

8. Complexity ：203

9. Isotope atomic number:0

10. Determine the number of atomic stereocenters:0

11. Uncertain number of atomic stereocenters:1

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

None

Storage method

None

Synthesis method

None

Purpose

None

2,4,6-trimethylbenzoic acid

Published by BDMAEE on 2024-03-08 | Permalink

Structural formula

Business number	051Y
Molecular formula	C10H12O2
Molecular weight	164.20
label	Mesitylenecarboxylic Acid, (CH3)3C6H2CO2H

Numbering system

CAS number:480-63-7

MDL number:MFCD00002481

EINECS number:207-553-9

RTECS number:DI0887010

BRN number:1866187

PubChem number:24889636

Physical property data

1. The standard heat of combustion (enthalpy) of the crystal phase (kJ·mol^-1): -5172.22

2.. The standard claimed heat (enthalpy) of the crystal phase ( kJ·mol^-1): -47.85

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

p>

4. Melting point (ºC): 155

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

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

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. Saturation 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

Acute toxicity: mouse intraperitoneal LD50: 562mg/kg, muscle contraction or spasm;

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: 60.87

2. Molar volume (cm³/mol): 186.2

3. Isotonic specific volume (90.2K ): 465.8

4. Surface tension (dyne/cm): 39.1

5. Polarizability (10^-24cm³): 24.13

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.6

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:

6. Topological molecular polar surface area (TPSA): 37.3

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 165

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. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bonding units: 1

Properties and stability

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

Storage method

Seal and store in a ventilated, dry place to avoid contact with other oxides.

Synthesis method

None yet

Purpose

Used as an intermediate for dyes, pesticides, pharmaceuticals and photoinitiators, and can be used to synthesize trimethylbenzoyl chloride, etc.

2,4,5-Trichloroaniline

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	0701
Molecular formula	C6H4Cl3N
Molecular weight	196.46
label	1-amino-2,4,5-trichlorobenzene, 2,4,5-Trichlorobenzenamine, 1-Amino-2,4,5-trichlorobenzene, Cl3C6H2NH2, Anilines

Numbering system

CAS number:636-30-6

MDL number:MFCD00007662

EINECS number:211-254-9

RTECS number:None

BRN number:879091

PubChem number:24861966

Physical property data

1. Character: light yellow needle-like crystal^[1]

2. Melting point (℃): 93~95^[2]

3. Boiling point (℃): 270^[3]

4. Octanol/water partition coefficient: 3.45^[4]

5. Solubility: Slightly soluble in petroleum ether, soluble in ethanol, ether, carbon disulfide and acetic acid. ^[5]

Toxicological data

1. Acute toxicity No data available

2. Irritation No data available

Ecological data

Extremely harmful to water, even in small amounts. Do not let this product come into contact with groundwater, waterways and sewage systems. Even a small amount of this product seeping into groundwater will cause danger to drinking water and is toxic to fish and plankton in the water. Highly toxic to organic matter in water. Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 45.17

2. Molar volume (cm³/mol): 127.5

3. Isotonic specific volume (90.2K ): 340.7

4. Surface tension (dyne/cm): 50.8

5. Polarizability (10^-24cm³): 17.90

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: 10

8. Surface charge: 0

9. Complexity: 120

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. Stability^[6] Stable

2. Incompatible substances^[7] Acids, acid chlorides, acid anhydrides, chloroform, strong oxidants

3. Conditions to avoid contact^[8] Heating

4. Polymerization hazard^[9] No polymerization

5. Decomposition products^[10] Ammonia, hydrogen chloride

Storage method

Storage Precautions^[11] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The packaging is sealed. They should be stored separately from oxidants, acids, 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

Add 1500kg 95% sulfuric acid; 3000kg 1,2,4-trichlorobenzene into the nitrification pot, stir, add 300kg of mixed acid (HNO335%, H2SO465%) at 40-50℃, stir for 2 hours at 48-50℃, then add 150kg of water to dilute to 75 % sulfuric acid, separate the upper oily substance, wash with water, and obtain 3650kg of crude trichloronitrobenzene. Put 125L of water, 125kg of iron powder, 150kg of benzene, 150kg of pure trichloronitrobenzene and 1kg of formic acid into the reduction pot, heat to boil, add iron powder if necessary, after 3 hours of reduction reaction, check that the relative density of the benzene layer reaches 0.83 (50℃ )until. Benzene was distilled off, and 2,4,5-trichloroaniline was distilled off under reduced pressure, with a yield of 84%.

Purpose

1. Intermediates for organic synthesis and dyes. After 2,4,5-trichloroaniline is diazotized and coupled with naphthol AS-D in a weakly acidic medium, the pigment permanent red FGR (C.I. Pigment Red 112) can be produced. Permanent red FGR is used for ink; emulsion paint; water slurry paint, and can also be used for coloring and pigment printing of paper, oilcloth and leather.

2. Used as dye intermediate and used in organic synthesis. ^[12]

1,2,4,5-Tetrabromobenzene

Published by BDMAEE on 2024-03-05 | Permalink

Structural formula

Business number	0700
Molecular formula	C6H2Br4
Molecular weight	393.70
label	Tetrabromobenzene, Tetrabromobenzene, aromatic hydrocarbons, Halogenated hydrocarbons

Numbering system

CAS number:636-28-2

MDL number:MFCD00000063

EINECS number:211-253-3

RTECS number:None

BRN number:1365830

PubChem number:24856808

Physical property data

1. Characteristics: prism needle crystal.

2. Density (g/mL,25/4℃): 3.072

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

4. Melting point (ºC): 182

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

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

7. Refractive index: undetermined

8. Flashpoint (ºC): Not OK

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: soluble in benzene, slightly soluble in ethanol, insoluble in water.

Toxicological data

1, acute toxicity: Mouse (peritoneal) LDLo: 1,300 mg/kg;
Rat (peritoneal)LD50： 1,071mg/kg

Since the LD50 of table salt is 3,000 mg/kg, BPA has the same degree of acute toxicity as table salt.

Ecological data

Usually for Water is not hazardous and materials should not be discharged into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 57.01

2. Molar volume (m³/mol):154.1

3. isotonic specific volume (90.2K):409.2

4. Surface Tension (dyne/cm):49.6

5. Polarizability（10^-24cm³):22.60

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: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 10

8. Surface charge: 0

9. Complexity: 90.3

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

Keep away from oxidizing agents.

Storage method

Stored in Seal the container and place in a cool, dry place. Store away from oxidizing agents.

�Compilation method

None

Purpose

Organic Synthesis

4,4,4-Trifluorobutyric acid ethyl ester

Published by BDMAEE on 2024-03-01 | Permalink

Structural formula

Business number	04HR
Molecular formula	C6H9F3O2
Molecular weight	170.13
label	CF3CH2CH2CO2C2H5, Alicyclic compounds

Numbering system

CAS number:371-26-6

MDL number:MFCD00041398

EINECS number:None

RTECS number:None

BRN number:1769215

PubChem number:24868070

Physical property data

一 , physical property data

Traits ：Light yellow or colorless liquid

Density (g/mL,25/4℃): 1.16

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 127

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: 1.3526

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

Saturation 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 (octanol/water) partition coefficient:Not available

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

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

Dissolve Character: 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: 32.07

2. Molar volume (m³/mol):147.4

3. isotonic specific volume (90.2K):319.2

4. Surface Tension (dyne/cm):21.9

5. Polarizability （10^-24 cm³):12.71

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 4

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 130

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

Used as organic solvent in resist materials; used as solvent in thermosensitive photosensitive resin

1,4,9,10-anthracenetetraol

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	051B
Molecular formula	C14H10O4
Molecular weight	242.23
label	Quinocyanine leucosome, 1,4-Dihydroxyanthraquinone leucobody, 1,4,9,10-Tetrahydroxy-anthracene, Leucoquinizarin, Anthracene-1,4,9,10-tetraol

Numbering system

CAS number:476-60-8

MDL number:None

EINECS number:207-507-8

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Character:Undetermined

2. Density (g/ m³,25/4℃): Undetermined

3. Relative vapor density (g/cm³,AIR=1): Not OK

4. Melting point (ºC): 151

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 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 water) partition coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

MicroorganismTESTSystemic mutation: bacteria–Salmonella typhimurium:100ug/Tablet

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:69.46

2、 Molar Volume（m³/mol)：151.3

3、 Isotonic specific volume (90.2K):474.9

4、 Surface tension（dyne/cm)：96.9

5、 Polarizability(10^-24cm³）：27.53

Compute chemical data

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

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 15

6. Topological molecule polar surface area 80.9

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 278

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

According to specifications�It will not decompose during use and storage and avoid contact with oxides

Storage method

Save in a sealed manner and place it in a ventilated and dry place to avoid contact with other oxides.

Synthesis method

None

Purpose

Used as dye intermediate

4,4′,4”-Trihydroxytrimethylbenzene

Published by BDMAEE on 2024-02-28 | Permalink

Structural formula

Business number	067U
Molecular formula	C19H16O3
Molecular weight	292.33
label	4,4′,4”-methylenetriphenol

Numbering system

CAS number:603-44-1

MDL number:None

EINECS number:210-040-2

RTECS number:None

BRN number:None

PubChem number:24853626

Physical property data

None

Toxicological data

None

Ecological data

3. Ecological data:

1. Other harmful effects: This substance may be harmful to the environment and should be harmful to water bodies. Give special attention.

Molecular structure data

5. Molecular property data:

1, Molar refractive index:85.61

2, Molar volume (m³/mol):227.9

3, Isotonic specific volume (90.2K ):636.2

4, Surface tension (dyne/ cm):60.6

5、 Polarizability (10^-24cm³): 33.93

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: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: 4

6. Topological molecule polar surface area 60.7

7. Number of heavy atoms: 22

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. 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

Properties and stability:

No decomposition products may occur under normal temperatures and pressures.

Storage method

Storage:

Seal the secret container and store it in a sealed main container in a cool place Dry position.

Synthesis method

None

Purpose

None

2,4,6-Tris(trichloromethyl)-1,3,5-triazine

Published by BDMAEE on 2024-02-23 | Permalink

Structural formula

Business number	04H7
Molecular formula	C6F9N3
Molecular weight	285.07
label	Heterocyclic compounds

Numbering system

CAS number:368-66-1

MDL number:MFCD00042436

EINECS number:206-709-3

RTECS number:XZ2800000

BRN number:302339

PubChem number:24887353

Physical property data

一 , physical property data

Traits ：Not available

Density (g/mL,25/4℃): 1.596

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

Melting point (ºC): Not available

Boiling point (ºC, normal pressure): 94-95

Boiling point (ºC, 5.2kPa): Not available

Refraction Rate: Not available

Flash Point (ºC): >110

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: 35.46

2. Molar volume (m³/mol）：169.6

3. isotonic specific volume (90.2K):361.3

4. Surface Tension (dyne/cm):20.5

5. 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: 35.46

2. Molar volume (m³/mol）：169.6

3. isotonic specific volume (90.2K):361.3

4. Surface Tension (dyne/cm):20.5

5. Polarizability（10^-24cm³):14.05

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 12

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 38.7

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 233

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

: Arial; mso-ascii-font-family: Arial; mso-hansi-font-family: Arial; mso-bidi-font-family: Arial”>Polarizability（10^-24cm³):14.05

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.7

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 12

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 38.7

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 233

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

4,4′-azodiphenylamine

Published by BDMAEE on 2024-02-22 | Permalink

Structural formula

Business number	05J8
Molecular formula	C12H12N4
Molecular weight	212.25
label	p-diaminoazobenzene, 4,4′-Azodianiline, p-Diaminoazobenzene

Numbering system

CAS number:538-41-0

MDL number:MFCD00041892

EINECS number:208-690-7

RTECS number:BW7450000

BRN number:745553

PubChem ID:None

Physical property data

1. Character: Undetermined

2. Density (g/mL,25/4℃): Undetermined

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

4. Melting point (ºC): 245

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): Undetermined1, Molar refractive index:62.68

2. Molar volume (m³/mol):171.7

3. isotonic specific volume (90.2K):461.9

4. Surface Tension (dyne/cm):52.3

5. Polarizability（10^-24cm³):24.85

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: 4

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 2

6. Topological molecule polar surface area 76.8

7. Number of heavy atoms: 16

8. Surface charge: 0

9. Complexity: 201

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

As required It will not decompose or react when stored, keep away from oxides.

Storage method

Save sealed , place in a ventilated, dry place.

Synthesis method

None yet

Purpose

None yet

uto; mso-margin-bottom-alt: auto” class=MsoNormal align=left>It will not decompose or react if stored as required, keep away from oxides.

Storage method

Save sealed , place in a ventilated, dry place.

Synthesis method

None yet

Purpose

None yet