Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:53-96-3

MDL number:MFCD00001116

EINECS number:200-188-6

RTECS number:AB9450000

BRN number:2807677

PubChem number:24891166

Physical property data

1. Properties: light yellow crystalline powder.

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

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

4. Melting point (oC): 194

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: Soluble in ethanol, ethylene glycol and fatty solvents, Insoluble in water.

Toxicological data

The median lethal dose (mice, oral) is 1020 mg/kg. Possibly carcinogenic.

Ecological data

None

Molecular structure data

1. Molar refractive index: 68.06

2. Molar volume (cm³/mol): 181.4

3. Isotonic specific volume (90.2K ): 490.5

4. Surface tension (dyne/cm): 53.4

5. Polarizability (10-24cm³): 26.98 p>

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: 3

6. Topological molecule polar surface area 29.1

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 301

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Extremely toxic if inhaled or in contact with skin and may cause cancer. When using it in large quantities, you should wear appropriate protective clothing, gloves, and protective gear or a mask. If you have an accident or feel uncomfortable during use, you should ask a doctor for diagnosis and treatment, and you should get special guidance before use.

Storage method

Save in a cool, dry place and away from light.

Synthesis method

None

Purpose

1. Organic synthesis. Studies on the carcinogenicity and mutagenicity of aromatic amines.

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