4-(trifluoromethyl)benzoyl cyanide

• ChemBase ID: 798038
• Molecular Formular: C9H4F3NO
• Molecular Mass: 199.1293696
• Monoisotopic Mass: 199.02449841
• SMILES: C(=O)(C#N)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: N#CC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C9H4F3NO/c10-9(11,12)7-3-1-6(2-4-7)8(14)5-13/h1-4H
• InChIKey: UNOHHRSTBDNSAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)benzoyl cyanide
• IUPAC Traditional name: 4-(trifluoromethyl)benzoyl cyanide
• Synonyms: Oxo-(4-trifluoromethyl-phenyl)-acetonitrile

Database IDs

• CAS Number: 80277-40-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5929515
• LogD (pH = 7.4): 2.5929515
• Log P: 2.5929515
• Molar Refractivity: 43.2087 cm^3
• Polarizability: 15.197162 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%