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100-44-7

Basic Information
CAS No.: 100-44-7
Name: Benzyl chloride
Article Data: 670
Cas Database
Molecular Structure:
Molecular Structure of 100-44-7 (Benzyl chloride)
Formula: C7H7Cl
Molecular Weight: 126.586
Synonyms: Tolyl chloride;.omega.-Chlorotoluene;.alpha.-Chlortoluol;Benzyle (chlorure de) [French];NCI-C06360;Chlorure de benzyle [French];Benzylchloride;Benzylchlorid;(Chloromethyl)benzene;Toluene, .alpha.-chloro-;alpha-Chlortoluol [German];Benzyl chloride [UN1738] [Poison];Chlorophenylmethane;Benzene,(chloromethyl)-;RCRA waste number P028;Toluene, alpha-chloro-;alpha-Chlorotoluene;RCRA waste no. P028;.alpha.-Chlorotoluene;Benzylchlorid [German];Benzyl chloride, unstabilized [UN1738] [Poison, Corrosive];Chlorure de benzyle;Benzile (cloruro di) [Italian];Benzene, (chloromethyl)-;Benzoyl Chloride, Reagent;α-chlorotoluene;
EINECS: 202-853-6
Density: 1.018 g/cm3
Melting Point: -39 °C
Boiling Point: 179.399 °C at 760 mmHg
Flash Point: 73.889 °C
Solubility: 0.3 g/L (20 °C) in water
Appearance: colorless liquid
Hazard Symbols: ToxicT
Risk Codes: 45-22-23-37/38-41-48/22
Safety: 53-45
Transport Information: UN 1738 6.1/PG 2
PSA: 0.00000
LogP: 2.42540
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    Benzyl chloride

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Specification

1. Introduction of Benzyl chloride
Benzyl chloride, with the cas register number 100-44-7, has other names as benzyl chloride; a-chlorotoluene; alpha-chlorotoluene; akos bbs-00003953; (chloromethyl)-benzen; (chloromethyl)benzene; (chloromethyl)-benzene; 1-chloromethylbenzene.

2. Properties of Benzyl chloride
(1)ACD/LogP: 2.49; (2)ACD/LogD (pH 5.5): 2.49; (3)ACD/LogD (pH 7.4): 2.49; (4)ACD/BCF (pH 5.5): 45.71; (5)ACD/BCF (pH 7.4): 45.71; (6)ACD/KOC (pH 5.5): 536.87; (7)ACD/KOC (pH 7.4): 536.87; (8)#Freely Rotating Bonds: 1; (9)Index of Refraction: 1.527; (10)Molar Refractivity: 36.01 cm3; (11)Molar Volume: 117.1 cm3; (12)Polarizability: 14.27 ×10-24 cm3; (13)Surface Tension: 33.8 dyne/cm; (14)Density: 1.08 g/cm3; (15)Flash Point: 73.9 °C; (16)Enthalpy of Vaporization: 39.86 kJ/mol; (17)Boiling Point: 179.4 °C at 760 mmHg; (18)Vapour Pressure: 1.28 mmHg at 25°C.

3. Structure Descriptors of Benzyl chloride
SMILES: ClCc1ccccc1

4. Toxicity of Benzyl chloride

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
cat LCLo inhalation 400ppm/8H (400ppm) SENSE ORGANS AND SPECIAL SENSES: CORNEAL DAMAGE: EYE

LUNGS, THORAX, OR RESPIRATION: ACUTE PULMONARY EDEMA

LUNGS, THORAX, OR RESPIRATION: COUGH
National Technical Information Service. Vol. OTS0572390,
guinea pig LDLo skin 10mL/kg (10mL/kg)   National Technical Information Service. Vol. OTS0572390,
mammal (species unspecified) LC50 inhalation 390mg/m3 (390mg/m3)   Gigiena Truda i Professional'nye Zabolevaniya. Labor Hygiene and Occupational Diseases. Vol. 30(3), Pg. 6, 1986.
mammal (species unspecified) LD50 oral 1500mg/kg (1500mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 40(1), Pg. 92, 1975.
mouse LC50 inhalation 80ppm/2H (80ppm) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. Vol. 11, Pg. 217, 1976.
 
mouse LD50 oral 1500mg/kg (1500mg/kg)   "Toxicometric Parameters of Industrial Toxic Chemicals Under Single Exposure," Izmerov, N.F., et al., Moscow, Centre of International Projects, GKNT, 1982Vol. -, Pg. 25, 1982.
mouse LD50 unreported 780mg/kg (780mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(3), Pg. 11, 1979.
rat LC50 inhalation 150ppm/2H (150ppm) LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. Vol. 11, Pg. 217, 1976.
 
rat LD50 oral 1231mg/kg (1231mg/kg)   National Technical Information Service. Vol. PB214-270,
rat LD50 subcutaneous 1gm/kg (1000mg/kg)   Zeitschrift fuer Krebsforschung. Vol. 74, Pg. 241, 1970.
 
rat LD50 unreported 625mg/kg (625mg/kg)   Gigiena i Sanitariya. For English translation, see HYSAAV. Vol. 44(3), Pg. 11, 1979.


5. Use of Benzyl chloride
Benzyl chloride is usually being the material of making the dye, spice, medicine, synthetic tannin and synthetic resin. Besides, Benzyl chloride could also used as an very important organic synthesis intermediate. When in pesticide, it could directly synthesis the organophosphorus fungicide and could be used as the vital material in many other intermediates, such as in synthesis of benzyl cyanide, benzoyl chloride and MPA. As for its product categories, they are various, including pharmaceutical intermediates; organics; biochemistry; reagents for oligosaccharide synthesis.

6. Preparation of Benzyl chloride
The Benzyl chloride could be produced with great amount with the following chemical reaction: C6H5CH3 + Cl2 →C6H5CH2Cl + HCl.

7. Other details of Benzyl chloride
Benzyl chloride is a kind of Colorless to yellow liquid with very strong pungent odour and it has tearing property. Besides, it is soluble in diethyl [ethyl] ether, alcohol, chloroform and other organic solvent but insoluble in water. It is unstable and combustible, so inhibitors such as propylene oxide or trimethylamine are usually added to prevent polymerization. Above flash point vapour-air mixtures are explosive within the limits noted above. Contact with water produces toxic fumes. What's more, it is incompatible with strong oxidizing agents, water, acids, most common metals, dimethyl sulfoxide. So while storing it, it should be kept with the storage temp. of 0-6°C, and in a dry, cool, and well-ventilated storeroom, away from other oxygenant and food additives.

Being among the toxic chemicals, it at low levels cause damage to health and it is toxic if by inhalation and in contact with skinmay, then it could even cause cancer. Besides, it is irritating to respiratory system and skin and it has risk of serious damage to eyes. What's more, it has the danger of serious damage to health by prolonged exposure if swallowed. So while dealing with this chemical, we should take the following instructions. Avoid exposure - obtain special instructions before use, and if in case of accident or if you feel unwell seek medical advice immediately (show the label where possible). You could also refer to WGK Germany  3 to obtain more safety information.

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