2-[(4-fluorophenyl)methanesulfonyl]acetonitrile

• ChemBase ID: 100811
• Molecular Formular: C9H8FNO2S
• Molecular Mass: 213.2287232
• Monoisotopic Mass: 213.02597772
• SMILES: S(=O)(=O)(Cc1ccc(cc1)F)CC#N
• Canonical SMILES: N#CCS(=O)(=O)Cc1ccc(cc1)F
• InChI: InChI=1S/C9H8FNO2S/c10-9-3-1-8(2-4-9)7-14(12,13)6-5-11/h1-4H,6-7H2
• InChIKey: IZEHAEXXALJLQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-fluorophenyl)methanesulfonyl]acetonitrile
• IUPAC Traditional name: 2-[(4-fluorophenyl)methanesulfonyl]acetonitrile
• Synonyms: 4-Fluorobenzylsulphonylacetonitrile 97%

Database IDs

• CAS Number: 175276-84-3
• MDL Number: MFCD00173823
• PubChem SID: 162087051
• PubChem CID: 2737286

CALCULATED PROPERTIES

• Acid pKa: 12.027021
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7108922
• LogD (pH = 7.4): 0.7108821
• Log P: 0.7108924
• Molar Refractivity: 50.0939 cm^3
• Polarizability: 19.625088 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-140°C

Safety Information

• Storage Warning: Toxic/Stench