CAS No.89942-56-3,2-(Methylsulfonyl)benzonitrile Suppliers

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Basic Information

Molecular Structure:
CAS No.:	89942-56-3
Name:	2-(Methylsulfonyl)benzonitrile
Article Data:	4

Formula:	C₈H₇NO₂S
Molecular Weight:	181.215
Synonyms:	Benzonitrile,o-(methylsulfonyl)- (6CI,7CI);2-(Methylsulfonyl)benzonitrile;2-(methylsulfonyl)benzonitrile;
Density:	1.33 g/cm³
Melting Point:	103-104 °C
Boiling Point:	404.425 °C at 760 mmHg
Flash Point:	198.39 °C
PSA:	66.31000
LogP:	2.04258

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Specification

The Benzonitrile,2-(methylsulfonyl)-, with the CAS registry number 89942-56-3, has the systematic name of 2-(methylsulfonyl)benzonitrile. It belongs to the following product categories: Boron, Nitrile, Thio & TM-Cpds. And the molecular formula of this chemical is C₈H₇NO₂S.

The physical properties of Benzonitrile,2-(methylsulfonyl)- are as following: (1)ACD/LogP: 0.27; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31; (8)ACD/KOC (pH 7.4): 31; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 66.31 Å²; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 44.764 cm³; (15)Molar Volume: 136.25 cm³; (16)Polarizability: 17.746×10^-24cm³; (17)Surface Tension: 54.961 dyne/cm; (18)Density: 1.33 g/cm³; (19)Flash Point: 198.39 °C; (20)Enthalpy of Vaporization: 65.587 kJ/mol; (21)Boiling Point: 404.425 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: N#Cc1ccccc1S(C)(=O)=O
(2)InChI: InChI=1/C8H7NO2S/c1-12(10,11)8-5-3-2-4-7(8)6-9/h2-5H,1H3
(3)InChIKey: SLNZDFDPYBTIHA-UHFFFAOYAP