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| CAS No.: | 42474-60-2 |
|---|---|
| Name: | 6-Benzothiazolecarbonitrile,2-methyl-(9CI) |
| Molecular Structure: | |
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| Formula: | C9H6N2S |
| Molecular Weight: | 174.22 |
| Synonyms: | 2-Methyl-6-benzothiazolecarbonitrile;2-Methyl-6-cyanobenzothiazole;6-Cyano-2-methylbenzothiazole; |
| Density: | 1.3 g/cm3 |
| Melting Point: | 142-144 °C |
| Boiling Point: | 325.1°C at 760 mmHg |
| Flash Point: | 150.4 °C |
| PSA: | 64.92000 |
| LogP: | 2.47638 |
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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.