(PHENYLSULFONYL)ACETONITRILE

The Acetonitrile,2-(phenylsulfonyl)-, with the CAS registry number 7605-28-9 and EINECS registry number 231-515-0, has the systematic nane of (phenylsulfonyl)acetonitrile. It is a kind of white to off-white-greyish crystalline powder, and belongs to the following product categories: C8 to C9; Cyanides/Nitriles; Nitrogen Compounds. And the molecular formula of the chemical is C₈H₇NO₂S.

The characteristics of Acetonitrile,2-(phenylsulfonyl)- are as followings: (1)ACD/LogP: 0.31; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.31; (4)ACD/LogD (pH 7.4): 0.31; (5)ACD/BCF (pH 5.5): 1.01; (6)ACD/BCF (pH 7.4): 1.01; (7)ACD/KOC (pH 5.5): 34.95; (8)ACD/KOC (pH 7.4): 34.95; (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: 1.547; (14)Molar Refractivity: 44.77 cm³; (15)Molar Volume: 141.1 cm³; (16)Polarizability: 17.74×10^-24cm³; (17)Surface Tension: 48.7 dyne/cm; (18)Density: 1.284 g/cm³; (19)Flash Point: 194.8 °C; (20)Enthalpy of Vaporization: 64.91 kJ/mol; (21)Boiling Point: 398.5 °C at 760 mmHg; (22)Vapour Pressure: 1.47E-06 mmHg at 25°C.

Uses of Acetonitrile,2-(phenylsulfonyl)-: It can react with 3-nitro-benzaldehyde to produce a-benzenesulfonyl-3-nitro-cinnamonitrile. This reaction will need reagent KF/Al₂O₃,  and irradiation. And the yield is about 88%.

You should be cautious while dealing with this chemical. It is toxic by inhalation, in contact with skin and if swallowed. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of accident or if you feel unwell, seek medical advice immediately (show label where possible).

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=S(=O)(c1ccccc1)CC#N
(2)InChI: InChI=1/C8H7NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,7H2
(3)InChIKey: ZFCFFNGBCVAUDE-UHFFFAOYAL