2-Mercaptobenzothiazole-6-carbonitrile supplier

Name
6-Benzothiazolecarbonitrile,2,3-dihydro-2-thioxo-(9CI)
EINECS
CAS No. 315228-79-6
Article Data9
CAS DataBase
Density 1.54 g/cm³
Solubility
Melting Point
Formula C₈H₄N₂S₂
Boiling Point 369.38 °C at 760 mmHg
Molecular Weight 192.265
Flash Point 177.195 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 2-Mercapto-1,3-benzothiazole-6-carbonitrile;2-Mercaptobenzothiazole-6-carbonitrile;
PSA 103.72000
LogP 2.45668

2-Mercaptobenzothiazole-6-carbonitrile Specification

This chemical is called 2-Mercaptobenzothiazole-6-carbonitrile, and its systematic name is 2-sulfanyl-1,3-benzothiazole-6-carbonitrile. With the molecular formula of C₈H₄N₂S₂, its molecular weight is 192.26. The CAS registry number of this chemical is 315228-79-6, and its product category is Benzothiazole.

Other characteristics of the 2-Mercaptobenzothiazole-6-carbonitrile can be summarised as followings: (1)ACD/LogP: 1.82; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 7; (7)ACD/KOC (pH 7.4): 1; (8)#H bond acceptors: 2; (9)#H bond donors: 0; (10)#Freely Rotating Bonds: 0; (11)Polar Surface Area: 103.72 Å²; (12)Index of Refraction: 1.735; (13)Molar Refractivity: 52.667 cm³; (14)Molar Volume: 131.22 cm³; (15)Polarizability: 20.879×10^-24cm³; (16)Surface Tension: 77.664 dyne/cm; (17)Density: 1.465 g/cm³; (18)Flash Point: 177.195 °C; (19)Enthalpy of Vaporization: 61.615 kJ/mol; (20)Boiling Point: 369.38 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: N#Cc1ccc2nc(S)sc2c1
2.InChI: InChI=1/C8H4N2S2/c9-4-5-1-2-6-7(3-5)12-8(11)10-6/h1-3H,(H,10,11)
3.InChIKey: XRIDVJQTZRUCDJ-UHFFFAOYAH
4.Std. InChI: InChI=1S/C8H4N2S2/c9-4-5-1-2-6-7(3-5)12-8(11)10-6/h1-3H,(H,10,11)
5.Std. InChIKey: XRIDVJQTZRUCDJ-UHFFFAOYSA-N

Product Name

6-Benzothiazolecarbonitrile,2,3-dihydro-2-thioxo-(9CI)

2-Mercaptobenzothiazole-6-carbonitrile Specification

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