2-(4-CHLOROPHENYL)ETHYL ISOTHIOCYANATE

The Benzene, 1-chloro-4-(2-isothiocyanatoethyl)-, with the CAS registry number 17608-10-5, is also known as 2-(4-Chlorophenethyl) isothiocyanate. This chemical's molecular formula is C₉H₈ClNS and molecular weight is 197.68. What's more, its IUPAC name is 1-Chloro-4-(2-isothiocyanatoethyl)benzene. In addition, it must be stored in airtight containers filled with inert gases and placed in a dry, ventilated place at room temperature. Meanwhile, it should be kept away from light, amine, alcohol, oxidant and moisture.

Physical properties about Benzene, 1-chloro-4-(2-isothiocyanatoethyl)- are: (1)ACD/LogP: 4.07; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.07; (4)ACD/LogD (pH 7.4): 4.07; (5)ACD/BCF (pH 5.5): 723.52; (6)ACD/BCF (pH 7.4): 723.52; (7)ACD/KOC (pH 5.5): 3876.12; (8)ACD/KOC (pH 7.4): 3876.12; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 56.45 cm³; (15)Molar Volume: 171.5 cm³; (16)Polarizability: 22.37×10^-24 cm³; (17)Surface Tension: 37.4 dyne/cm; (18)Density: 1.15 g/cm³; (19)Flash Point: 141.9 °C; (20)Enthalpy of Vaporization: 52.98 kJ/mol; (21)Boiling Point: 311 °C at 760 mmHg; (22)Vapour Pressure: 0.00106 mmHg at 25 °C.

Preparation of Benzene, 1-chloro-4-(2-isothiocyanatoethyl)-: this chemical is prepared by reaction of 1-(2-Azido-ethyl)-4-chloro-benzene with 1, 1'-Thiocarbonyldi-2, 2'-pyridone. This reaction needs reagent H₂ and Lindler's catalyst. Meanwhile, it needs solvents Ethanol and CH₂Cl₂. This reaction needs two steps, the reaction conditions are 1.) 2h, 20 °C; 2.) 16h, 20 °C. The yield is about 95 %.

Uses of Benzene, 1-chloro-4-(2-isothiocyanatoethyl)-: it is used to produce other chemicals. For example, it is used to produce 1-[2-(4-Chloro-phenyl)-ethyl]-3-(3, 4-dihydroxy-benzyl)-thiourea. The reaction needs reagent NaOH and solvent Dimethylformamide. The reaction time is 18 hours. The yield is about 63 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical is harmful by inhalation, in contact with skin and if swallowed. During using it, wear suitable protective clothing and gloves. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(cc1)CC/N=C=S
(2) InChI: InChI=1/C9H8ClNS/c10-9-3-1-8(2-4-9)5-6-11-7-12/h1-4H,5-6H2
(3) InChIKey: MRJJYUJULSZFDV-UHFFFAOYAG