Benzyl dichloride Benzal 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:98-87-3

MDL number:MFCD00000829

EINECS number:202-709-2

RTECS number:CZ5075000

BRN number:1099407

PubChem number:24861143

Physical property data

1. Properties: colorless oily liquid with pungent odor.

2. Density (g/mL, 14℃): 1.256

3. Relative density (20℃, 4℃): 1.2571¹⁴

4. Melting point (ºC): -16.4

5. Boiling point (ºC, normal pressure): 205.2

6. Liquid phase standard hot melt (J·mol ^-1·K^-1): 188.9

7. Refractive index: 1.5500

8. Flash point (ºC) : 92

9. Specific rotation (º): Undetermined

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

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

12. Saturated vapor pressure (kPa, 20ºC): 0.04

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

p>

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) partition coefficient Logarithmic value of p>

19. Solubility: Insoluble in water, soluble in ethanol and ether.

Toxicological data

1. Acute toxicity: Rat oral LD50: 3249mg/kg; Rat inhalation LC50: 61ppm/2H; Mice oral LD50: 2462mg/kg; Mice inhalation LC50: 32ppm/2H; Mammalian oral LD50 :1400mg /kg; Mammalian inhalation LC50: 210 mg/m3; 2. Chronic toxicity/carcinogenicity: mouse skin contact TDLo: 9200mg/kg/50W-I;Mouse skin contact TD: 35200mg/kg/42W-I; 3. Mutagenicity: Mutant microbial test: bacteria-Salmonella typhimurium, 600μmol/plate/20M; DNA repair test: Bacillus subtilis, 31μmol/disc;

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: 40.87

2. Molar volume (cm³/mol): 129.2

3. Isotonic specific volume (90.2K ): 319.6

4. Surface tension (dyne/cm): 37.3

5. Dielectric constant: 2.27

6. Dipole moment (10^-24cm³):

7. Polarizability: 16.20

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: 9

8. Surface charge: 0

9. Complexity: 75

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

Decomposes on contact with moisture. Avoid contact with strong oxidants, strong alkali, and humid air.

Storage method

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

Obtained from the chlorination of toluene. When dry toluene is heated to boiling (110°C), chlorine reacts under light. After the reaction is completed, distillate and collect the fractions at 204-208°C or 104-105°C (4.0kPa) as the finished product, with a yield of 84%. Raw material consumption quota: toluene 650kg/t, chlorine 1000kg/t.

Purpose

Organic synthesis intermediates. Used to produce benzaldehyde, cinnamic acid, cinnamic acid, etc.