Name: Benzothiazole, 5-chloro-2-(methylthio)- (7CI,8CI,9CI)
SKU: 3507-41-3

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Basic Information

Molecular Structure:
CAS No.:	3507-41-3
Name:	Benzothiazole, 5-chloro-2-(methylthio)- (7CI,8CI,9CI)
Article Data:	15

Formula:	C₈H₆ClNS₂
Molecular Weight:	214.96
Synonyms:	5-Chloro-2-(methylthio)benzothiazole;5-Chloro-2-methylsulfanylbenzothiazole;
Density:	1.451 g/cm³
Melting Point:	73 °C
Boiling Point:	337.584 °C at 760 mmHg
Flash Point:	157.965 °C
PSA:	66.43000
LogP:	3.67160

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Specification

The Benzothiazole, 5-chloro-2-(methylthio)-, with the CAS registry number of 3507-41-3, is also known as Benzothiazole, 5-chloro-2-(methylthio)- (7CI,8CI,9CI) and 5-Methylthio-5-chlorobenzothiazole. It belongs to the product category of Benzothiazole. This chemical's molecular formula is C₈H₆ClNS₂ and molecular weight is 215.72294. What's more, its systematic name is called 5-Chloro-2-(methylsulfanyl)-1, 3-benzothiazole. In addition, it must be stored in airtight containers and placed in a dry, ventilated place at room temperature. Meanwhile, it should avoid contact with light.

Physical properties about Benzothiazole, 5-chloro-2-(methylthio)- are: (1)ACD/LogP: 3.70; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.7; (4)ACD/LogD (pH 7.4): 3.7; (5)ACD/BCF (pH 5.5): 378.65; (6)ACD/BCF (pH 7.4): 378.66; (7)ACD/KOC (pH 5.5): 2438.38; (8)ACD/KOC (pH 7.4): 2438.47; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 66.43 Å²; (13)Index of Refraction: 1.704; (14)Molar Refractivity: 57.71 cm³; (15)Molar Volume: 148.6 cm³; (16)Polarizability: 22.88×10^-24 cm³; (17)Surface Tension: 62.8 dyne/cm; (18)Density: 1.45 g/cm³; (19)Flash Point: 158 °C; (20)Enthalpy of Vaporization: 55.78 kJ/mol; (21)Boiling Point: 337.6 °C at 760 mmHg; (22)Vapour Pressure: 0.000203 mmHg at 25 °C; (23)Melting Point: 73 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1cc2nc(SC)sc2cc1
(2) InChI: InChI=1/C8H6ClNS2/c1-11-8-10-6-4-5(9)2-3-7(6)12-8/h2-4H,1H3
(3) InChIKey: YINRVZUJQJFNES-UHFFFAOYAX