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13458-33-8

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Basic Information
CAS No.: 13458-33-8
Name: (2-METHYL-1,3-THIAZOL-4-YL)ACETONITRILE
Article Data: 4
Molecular Structure:
Molecular Structure of 13458-33-8 ((2-METHYL-1,3-THIAZOL-4-YL)ACETONITRILE)
Formula: C6H6N2S
Molecular Weight: 138.193
Synonyms: 2-Methyl-4-thiazoleacetonitrile;
Density: 1.205 g/cm3
Boiling Point: 261.8 °C at 760 mmHg
Flash Point: 112.1 °C
PSA: 64.92000
LogP: 1.51758
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    CAS: 13458-33-8 MF: C6H6N2S

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Specification

The CAS register number of 4-Thiazoleacetonitrile,2-methyl- is 13458-33-8. It also can be called as 2-Methyl-4-thiazoleacetonitrile and the IUPAC name about this chemical is 2-(2-methyl-1,3-thiazol-4-yl)acetonitrile. The molecular formula about this chemical is C6H6N2S and the molecular weight is 138.19.

Physical properties about 4-Thiazoleacetonitrile,2-methyl- are: (1)ACD/LogP: 0.33; (2)#H bond acceptors: 2; (3)#Freely Rotating Bonds: 1; (4)Polar Surface Area: 64.92 Å2; (5)Index of Refraction: 1.559; (6)Molar Refractivity: 37.01 cm3; (7)Molar Volume: 114.6 cm3; (8)Polarizability: 14.67x10-24cm3; (9)Surface Tension: 51.5 dyne/cm; (10)Density: 1.205 g/cm3; (11)Flash Point: 112.1 °C; (12)Enthalpy of Vaporization: 49.95 kJ/mol; (13)Boiling Point: 261.8 °C at 760 mmHg; (14)Vapour Pressure: 0.0113 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#CCc1nc(sc1)C
(2)InChI: InChI=1/C6H6N2S/c1-5-8-6(2-3-7)4-9-5/h4H,2H2,1H3
(3)InChIKey: RAPXHYYGOAFSEN-UHFFFAOYAH
(4)Std. InChI: InChI=1S/C6H6N2S/c1-5-8-6(2-3-7)4-9-5/h4H,2H2,1H3
(5)Std. InChIKey: RAPXHYYGOAFSEN-UHFFFAOYSA-N