2-(benzenesulfonyl)acetonitrile

• ChemBase ID: 73901
• Molecular Formular: C8H7NO2S
• Molecular Mass: 181.21168
• Monoisotopic Mass: 181.01974947
• SMILES: S(=O)(=O)(c1ccccc1)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C8H7NO2S/c9-6-7-12(10,11)8-4-2-1-3-5-8/h1-5H,7H2
• InChIKey: ZFCFFNGBCVAUDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(benzenesulfonyl)acetonitrile
• Synonyms: 2-(Phenylsulfonyl)acetonitrile; (Phenylsulfonyl)acetonitrile; PHENYLSULFONYLACETONITRILE; Benzenesulphonyl acetonitrile 98%; Benzenesulfonylacetonitrile; Phenylsulfonylacetonitrile; (苯磺酰)乙腈; 苯磺酰乙腈

Database IDs

• CAS Number: 7605-28-9
• EC Number: 231-515-0
• MDL Number: MFCD00007550
• Beilstein Number: 640716
• PubChem SID: 162038820; 24851110
• PubChem CID: 82077

CALCULATED PROPERTIES

• Acid pKa: 16.619476
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8060542
• LogD (pH = 7.4): 0.8060542
• Log P: 0.8060542
• Molar Refractivity: 44.8765 cm^3
• Polarizability: 18.011854 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110-114°C; 110-114°C; 112-114 °C(lit.)

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• European Hazard Symbols: Toxic (T); X
• UN Number: UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38; 23/24/25
• Safety Statements: 36/37/39-45; 9-26-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H311-H331; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P311; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 95+%; 98%
• Linear Formula: C6H5SO2CH2CN

DETAILS

MP Biomedicals - 05211800

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 184357

Packaging
25 g in poly bottle