2-[4-(trifluoromethyl)benzenesulfonyl]acetonitrile

• ChemBase ID: 296483
• Molecular Formular: C9H6F3NO2S
• Molecular Mass: 249.2096496
• Monoisotopic Mass: 249.0071341
• SMILES: C(c1ccc(cc1)S(=O)(=O)CC#N)(F)(F)F
• Canonical SMILES: N#CCS(=O)(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H6F3NO2S/c10-9(11,12)7-1-3-8(4-2-7)16(14,15)6-5-13/h1-4H,6H2
• InChIKey: AGVHYIFQWMKQLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(trifluoromethyl)benzenesulfonyl]acetonitrile
• IUPAC Traditional name: 2-[4-(trifluoromethyl)benzenesulfonyl]acetonitrile
• Synonyms: [4-(Trifluoromethyl)phenylsulfonyl]acetonitrile; [4-(三氟甲基)苯磺酰]乙腈

Database IDs

• CAS Number: 186405-37-8
• MDL Number: MFCD08741474
• PubChem SID: 180682014
• PubChem CID: 22000588

CALCULATED PROPERTIES

• Acid pKa: 16.616987
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6839026
• LogD (pH = 7.4): 1.6839026
• Log P: 1.6839026
• Molar Refractivity: 50.8502 cm^3
• Polarizability: 19.360723 Å^3
• Polar Surface Area: 57.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142-145°C

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P280H-P305+P351+P338

Product Information

• Purity: 98%