3-(trifluoromethoxy)benzoyl cyanide

• ChemBase ID: 798013
• Molecular Formular: C9H4F3NO2
• Molecular Mass: 215.1287696
• Monoisotopic Mass: 215.01941303
• SMILES: C(=O)(C#N)c1cc(ccc1)OC(F)(F)F
• Canonical SMILES: N#CC(=O)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C9H4F3NO2/c10-9(11,12)15-7-3-1-2-6(4-7)8(14)5-13/h1-4H
• InChIKey: DHCKMFJADUJMCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(trifluoromethoxy)benzoyl cyanide
• IUPAC Traditional name: 3-(trifluoromethoxy)benzoyl cyanide
• Synonyms: Oxo-(3-trifluoromethoxy-phenyl)-acetonitrile

Database IDs

• CAS Number: 80277-37-8

CALCULATED PROPERTIES

• Polar Surface Area: 50.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1462145
• LogD (pH = 7.4): 3.1462145
• Log P: 3.1462145
• Molar Refractivity: 40.3053 cm^3
• Polarizability: 15.998474 Å^3

PROPERTIES

Product Information

• Purity: 97%