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6-Benzothiazolecarbonitrile,2-methyl- (42474-60-2)

Identification
Name:6-Benzothiazolecarbonitrile,2-methyl-
Synonyms:2-Methyl-6-benzothiazolecarbonitrile;2-Methyl-6-cyanobenzothiazole;6-Cyano-2-methylbenzothiazole;
CAS:42474-60-2
Molecular Formula: C9H6N2S
Molecular Weight: 0
InChI: InChI=1/C9H6N2S/c1-6-11-8-3-2-7(5-10)4-9(8)12-6/h2-4H,1H3
Molecular Structure: (C9H6N2S) 2-Methyl-6-benzothiazolecarbonitrile;2-Methyl-6-cyanobenzothiazole;6-Cyano-2-methylbenzothiazole;
Properties
Flash Point: 150.4°C
Boiling Point: 325.1°Cat760mmHg
Density:1.30
Refractive index:1.664
Specification:

The IUPAC name of 2-Methyl-6-benzothiazolecarbonitrile is 2-methyl-1,3-benzothiazole-6-carbonitrile. With the CAS registry number 42474-60-2, it is also named as 6-Benzothiazolecarbonitrile,2-methyl-. The product's category is benzothiazole. Its molecular formula is C9H6N2S and its molecular weight is 174.22. 

The other characteristics of 2-Methyl-6-benzothiazolecarbonitrile can be summarized as: (1)ACD/LogP: 1.84 ; (2)# of Rule of 5 Violations: 0 ; (3)H bond acceptors: 2 ; (4)H bond donors: 0 ; (5)Freely Rotating Bonds: 0 ; (6)Topological Polar Surface Area: 64.9 ; (7)Heavy Atom Count: 12 ; (8)Complexity: 220 ; (9)Index of Refraction: 1.664 ; (10)Molar Refractivity: 49.44 cm3 ; (11)Molar Volume: 133.2 cm3 ; (12)Surface Tension: 63.7 dyne/cm ; (13)Density: 1.3 g/cm3 ; (14)Flash Point: 150.4 °C ; (15)Melting point: 142-144 °C ; (16)Enthalpy of Vaporization: 56.72 kJ/mol ; (17)Boiling Point: 325.1 °C at 760 mmHg ; (18)Vapour Pressure: 0.000235 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:N#Cc1ccc2nc(sc2c1)C;
(2)InChI:InChI=1/C9H6N2S/c1-6-11-8-3-2-7(5-10)4-9(8)12-6/h2-4H,1H3;
(3)InChIKey:BSQUFWQEXRABMJ-UHFFFAOYAB;
(4)Std. InChI:InChI=1S/C9H6N2S/c1-6-11-8-3-2-7(5-10)4-9(8)12-6/h2-4H,1H3;
(5)Std. InChIKey:BSQUFWQEXRABMJ-UHFFFAOYSA-N.

Flash Point: 150.4°C
Safety Data
 

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