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CAS No.: | 80945-83-1 |
---|---|
Name: | 2-Chloro-6-cyanobenzothiazole |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C8H3ClN2S |
Molecular Weight: | 194.644 |
Synonyms: | 2-Chloro-1,3-benzothiazole-6-carbonitrile;2-Chloro-6-cyanobenzothiazole; |
Density: | 1.51 g/cm3 |
Boiling Point: | 336.594 °C at 760 mmHg |
Flash Point: | 157.367 °C |
PSA: | 64.92000 |
LogP: | 2.82138 |
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The 2-Chloro-6-cyanobenzothiazole, with the CAS registry number 80945-83-1, is also known as 6-Benzothiazolecarbonitrile, 2-chloro-. It belongs to the product category of Benzothiazole. This chemical's molecular formula is C8H3ClN2S and molecular weight is 194.64. Its IUPAC name is called 2-chloro-1,3-benzothiazole-6-carbonitrile.
Physical properties of 2-Chloro-6-cyanobenzothiazole: (1)ACD/LogP: 2.11; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 24; (6)ACD/BCF (pH 7.4): 24; (7)ACD/KOC (pH 5.5): 336; (8)ACD/KOC (pH 7.4): 336; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.7; (13)Molar Refractivity: 49.645 cm3; (14)Molar Volume: 128.412 cm3; (15)Surface Tension: 73.1 dyne/cm; (16)Density: 1.516 g/cm3; (17)Flash Point: 157.367 °C; (18)Enthalpy of Vaporization: 57.976 kJ/mol; (19)Boiling Point: 336.594 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc1C#N)sc(n2)Cl
(2)InChI: InChI=1/C8H3ClN2S/c9-8-11-6-2-1-5(4-10)3-7(6)12-8/h1-3H
(3)InChIKey: DHBTVASVKVLZBJ-UHFFFAOYAI