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36635-64-0

Basic Information
CAS No.: 36635-64-0
Name: 2-(TERT-BUTYLSULFONYL)ACETONITRILE
Molecular Structure:
Molecular Structure of 36635-64-0 (2-(TERT-BUTYLSULFONYL)ACETONITRILE)
Formula: C6H11NO2S
Molecular Weight: 161.22
Synonyms: 2-(Tert-butylsulfonyl)acetonitrile;2-(Tert-butylsulphonyl)acetonitrile;
Density: 1.135 g/cm3
Boiling Point: 324.9 °C at 760 mmHg
Flash Point: 150.3 °C
PSA: 66.31000
LogP: 1.80408
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Specification

The Butane,1-[(isocyanomethyl)sulfonyl]-, with the CAS registry number 36635-64-0, is also known as 2-(Tert-butylsulfonyl)acetonitrile and 2-(Tert-butylsulphonyl)acetonitrile. This chemical's molecular formula is C6H11NO2S and molecular weight is 161.22. What's more, its systematic name is (Tert-butylsulfonyl)acetonitrile.

Physical properties about Butane,1-[(isocyanomethyl)sulfonyl]- are: (1)ACD/LogP: -0.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.19; (4)ACD/LogD (pH 7.4): -0.19; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 18.74; (8)ACD/KOC (pH 7.4): 18.74; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 66.31 Å2; (13)Index of Refraction: 1.455; (14)Molar Refractivity: 38.58 cm3; (15)Molar Volume: 142 cm3; (16)Polarizability: 15.29×10-24 cm3; (17)Surface Tension: 40.1 dyne/cm; (18)Density: 1.135 g/cm3; (19)Flash Point: 150.3 °C; (20)Enthalpy of Vaporization: 56.7 kJ/mol; (21)Boiling Point: 324.9 °C at 760 mmHg; (22)Vapour Pressure: 0.000238 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: N#CCS(=O)(=O)C(C)(C)C
(2) InChI: InChI=1/C6H11NO2S/c1-6(2,3)10(8,9)5-4-7/h5H2,1-3H3
(3) InChIKey: ZRCYCIRRPIYJOU-UHFFFAOYAN