2(3H)-Benzothiazolethione,4-chloro- (1849-65-6)

The CAS register number of 4-Chloro-2-mercaptobenzothiazole is 1849-65-6. It also can be called as 4-Chloro-2(3H)-benzothiazolethione and the systematic name about this chemical is 4-chloro-1,3-benzothiazole-2-thiol. The molecular formula about this chemical is C₇H₄ClNS₂ and the molecular weight is 201.70. It belongs to the following product categories, such as Benzothiazole; Heterocycles; Heterocyclic Compound and so on.

Physical properties about 4-Chloro-2-mercaptobenzothiazole are: (1)ACD/LogP: 2.79; (2)ACD/LogD (pH 5.5): 2; (3)ACD/BCF (pH 5.5): 7; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 60; (6)ACD/KOC (pH 7.4): 2; (7)#H bond acceptors: 1; (8)Polar Surface Area: 79.93Ų; (9)Index of Refraction: 1.756; (10)Molar Refractivity: 53.641 cm³; (11)Molar Volume: 130.814 cm³; (12)Polarizability: 21.265x10^-24cm³; (13)Surface Tension: 65.949 dyne/cm; (14) Enthalpy of Vaporization: 53.791 kJ/mol; (15)Boiling Point: 318.689 °C at 760 mmHg; (16)Vapour Pressure: 0.001 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Clc2cccc1sc(S)nc12
(2)InChI: InChI=1/C7H4ClNS2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
(3)InChIKey: MYBFPRUVQGKNIV-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C7H4ClNS2/c8-4-2-1-3-5-6(4)9-7(10)11-5/h1-3H,(H,9,10)
(5)Std. InChIKey: MYBFPRUVQGKNIV-UHFFFAOYSA-N