p-nitrobenzyl chloride p-nitrobenzyl chloride

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:100-14-1

MDL number:MFCD00007374

EINECS number:202-822-7

RTECS number:XS9093000

BRN number:387187

PubChem number:24886520

Physical property data

1. Properties: White needle-like crystals with tear-inducing properties.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 71

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

6. Boiling point (ºC, 0.6mmHg): 112

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, ºC): 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: Insoluble in water, soluble in ethanol, ether, easily soluble in Acetone, benzene.

Toxicological data

1. Acute toxicity: rat oral LD50: 1809mg/kg;                                                                                                                                                                                                         Inhalation of LCLo in rats: 280mg/m3/4H; 2. Other multiple dose toxicity: rat inhalation of TCLo: 20mg/m3/6H/2W-I; 3. Mutagenicity: Mutant microbial test: bacteria – Salmonella typhimurium, 5μg/plate; Mutant microorganism test: bacteria-Salmonella typhimurium, 100μg/plate; DNA repair test: Bacillus subtilis, 50μg/disc; Sister chromatid exchange test: hamster ovary, 100μmol/L;

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: 42.56

2. Molar volume (cm³/mol): 128.9

3. Isotonic specific volume (90.2K ): 338.0

4. Surface tension (dyne/cm): 47.1

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.87

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. Number of tautomers: none

6. Topological molecule polar surface area 45.8

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 138

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 humid air, and avoid contact with alkali, amines, strong oxidants, water, and carbon dioxide.

Storage method

Store in a cool, dry, well-ventilated warehouse. Keep away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, alkalis, 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

None yet

Purpose

Used as chemical reagents and in organic synthesis.