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Basic Information
CAS No.: 66277-05-2
Name: 2-BENZOTHIAZOL-2-YL-2-METHYLPROPIONITRILE
Molecular Structure:
Molecular Structure of 66277-05-2 (2-BENZOTHIAZOL-2-YL-2-METHYLPROPIONITRILE)
Formula: C11H10N2S
Molecular Weight: 202.28
Synonyms: 2-Benzothiazol-2-yl-2-methylpropionitrile;2-(1,3-Benzothiazol-2-yl)-2-methylpropanenitrile;
Density: 1.216 g/cm3
Boiling Point: 334.4 °C at 760 mmHg
Flash Point: 156.1 °C
PSA: 64.92000
LogP: 3.09748
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Specification

The 2-Benzothiazoleacetonitrile, α,α-dimethyl-, with the CAS registry number 66277-05-2, is also known as 2-Benzothiazol-2-yl-2-methylpropionitrile. It belongs to the product categories of Benzothiazole; Pharmacetical. This chemical's molecular formula is C11H10N2S and molecular weight is 202.28. What's more, its systematic name is 2-(1,3-benzothiazol-2-yl)-2-methylpropanenitrile.

Physical properties of 2-Benzothiazoleacetonitrile, α,α-dimethyl- are: (1)ACD/LogP: 2.58; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.58; (4)ACD/LogD (pH 7.4): 2.58; (5)#H bond acceptors: 2; (6)#H bond donors: 0; (7)#Freely Rotating Bonds: 1; (8)Polar Surface Area: 64.92 Å2; (9)Index of Refraction: 1.625; (10)Molar Refractivity: 58.87 cm3; (11)Molar Volume: 166.3 cm3; (12)Polarizability: 23.33×10-24cm3; (13)Surface Tension: 51.1 dyne/cm; (14)Density: 1.216 g/cm3; (15)Flash Point: 156.1 °C; (16)Enthalpy of Vaporization: 57.74 kJ/mol; (17)Boiling Point: 334.4 °C at 760 mmHg; (18)Vapour Pressure: 0.000128 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)(C#N)C1=NC2=CC=CC=C2S1
(2)InChI: InChI=1S/C11H10N2S/c1-11(2,7-12)10-13-8-5-3-4-6-9(8)14-10/h3-6H,1-2H3
(3)InChIKey: SWNMCRPDVLARDN-UHFFFAOYSA-N