CAS No.126891-45-0,4-BROMOBENZENESULPHONYLACETONITRILE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	126891-45-0
Name:	4-BROMOBENZENESULPHONYLACETONITRILE
Article Data:	2

Formula:	C₈H₆BrNO₂S
Molecular Weight:	260.111
Synonyms:	Acetonitrile,[(4-bromophenyl)sulfonyl]- (9CI);(4-Bromophenylsulfonyl)acetonitrile;
Density:	1.653 g/cm³
Melting Point:	190-192 °C
Boiling Point:	438 °C at 760 mmHg
Flash Point:	218.7 °C
Hazard Symbols:	Xi
Risk Codes:	Xi:Irritant; "> Xi:Irritant;
PSA:	66.31000
LogP:	2.82718

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Specification

The Acetonitrile, 2-[(4-bromophenyl)sulfonyl]-, with the CAS registry number of 126891-45-0, is also known as [(4-Bromophenyl)sulfonyl]acetonitrile. This chemical's molecular formula is C₈H₆BrNO₂S and molecular weight is 260.11. What's more, its IUPAC name is 2-(4-Bromophenyl)sulfonylacetonitrile. Besides, this chemical may cause inflammation to the skin or other mucous membranes.

Physical properties about Acetonitrile, 2-[(4-bromophenyl)sulfonyl]- are: (1)ACD/LogP: 1.05; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.05; (4)ACD/LogD (pH 7.4): 1.05; (5)ACD/BCF (pH 5.5): 3.69; (6)ACD/BCF (pH 7.4): 3.69; (7)ACD/KOC (pH 5.5): 88.53; (8)ACD/KOC (pH 7.4): 88.53; (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: 1.582; (14)Molar Refractivity: 52.49 cm³; (15)Molar Volume: 157.2 cm³; (16)Surface Tension: 52.7 dyne/cm; (17)Density: 1.653 g/cm³; (18)Flash Point: 218.7 °C; (19)Enthalpy of Vaporization: 69.47 kJ/mol; (20)Boiling Point: 438 °C at 760 mmHg; (21)Vapour Pressure: 7.16E-08 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S(=O)(c1ccc(Br)cc1)CC#N
(2) InChI: InChI=1/C8H6BrNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
(3) InChIKey: KSKSEVVFIOHIAT-UHFFFAOYAS