2-(4-fluorobenzenesulfonyl)acetonitrile

• ChemBase ID: 96865
• Molecular Formular: C8H6FNO2S
• Molecular Mass: 199.2021432
• Monoisotopic Mass: 199.01032766
• SMILES: Fc1ccc(cc1)S(=O)(=O)CC#N
• Canonical SMILES: N#CCS(=O)(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H6FNO2S/c9-7-1-3-8(4-2-7)13(11,12)6-5-10/h1-4H,6H2
• InChIKey: WBXJZTLPEMITJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorobenzenesulfonyl)acetonitrile
• IUPAC Traditional name: 2-(4-fluorobenzenesulfonyl)acetonitrile
• Synonyms: 4-Fluorobenzenesulfonylacetonitrile; 4-Fluorophenylsulfonylacetonitrile; 2-[(4-fluorophenyl)sulfonyl]acetonitrile; (4-Fluorobenzenesulphonyl)acetonitrile 97%; 4-氟苯磺酰基乙腈

Database IDs

• CAS Number: 32083-66-2
• MDL Number: MFCD00179339
• PubChem SID: 162083509
• PubChem CID: 565732

CALCULATED PROPERTIES

• Acid pKa: 16.63284
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9487561
• LogD (pH = 7.4): 0.9487561
• Log P: 0.9487561
• Molar Refractivity: 45.0929 cm^3
• Polarizability: 17.77453 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 87-89°C; 89-93°C

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: X
• UN Number: UN3439
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%