2-CHLOROBENZYL ISOTHIOCYANATE

The Benzene, 1-chloro-2-(isothiocyanatomethyl)-, with the CAS registry number 18967-44-7, is also known as 2-Chlorobenzyl isothiocyanate. This chemical's molecular formula is C₈H₆ClNS and molecular weight is 183.66. What's more, its IUPAC name is 1-Chloro-2-(isothiocyanatomethyl)benzene. In addition, it must be stored in airtight containers filled with dry inert gas and placed in a dry, ventilated place at room temperature. Meanwhile, it should be kept away from light, alcohol, amine, moisture and oxidant. Besides, this chemical is toxic.

Physical properties about Benzene, 1-chloro-2-(isothiocyanatomethyl)- are: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.61; (4)ACD/LogD (pH 7.4): 3.61; (5)ACD/BCF (pH 5.5): 326.17; (6)ACD/BCF (pH 7.4): 326.17; (7)ACD/KOC (pH 5.5): 2191.42; (8)ACD/KOC (pH 7.4): 2191.42; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.581; (14)Molar Refractivity: 51.84 cm³; (15)Molar Volume: 155.4 cm³; (16)Polarizability: 20.55×10^-24 cm³; (17)Surface Tension: 37.9 dyne/cm; (18)Density: 1.18 g/cm³; (19)Flash Point: 122.4 °C; (20)Enthalpy of Vaporization: 49.65 kJ/mol; (21)Boiling Point: 278.7 °C at 760 mmHg; (22)Vapour Pressure: 0.0071 mmHg at 25 °C.

Uses of Benzene, 1-chloro-2-(isothiocyanatomethyl)-: it is used to produce other chemicals. For example, it is used to produce 1-(2-Chloro-benzylthiocarbamoyl)-pyrrolidine-2-carboxylic acid benzhydryl-amide at ambient temperature. The reaction needs reagent Et₃N and solvent Dimethylformamide. The yield is about 41 %.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccccc1C/N=C=S
(2) InChI: InChI=1/C8H6ClNS/c9-8-4-2-1-3-7(8)5-10-6-11/h1-4H,5H2
(3) InChIKey: RMVDNJDSLXQPAV-UHFFFAOYAX

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56mg/kg (56mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#02756,