4-formyl-2-(trifluoromethyl)benzonitrile

• ChemBase ID: 801455
• Molecular Formular: C9H4F3NO
• Molecular Mass: 199.1293696
• Monoisotopic Mass: 199.02449841
• SMILES: c1(c(cc(cc1)C=O)C(F)(F)F)C#N
• Canonical SMILES: O=Cc1ccc(c(c1)C(F)(F)F)C#N
• InChI: InChI=1S/C9H4F3NO/c10-9(11,12)8-3-6(5-14)1-2-7(8)4-13/h1-3,5H
• InChIKey: DNBOMVSHDQDYJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-formyl-2-(trifluoromethyl)benzonitrile
• IUPAC Traditional name: 4-formyl-2-(trifluoromethyl)benzonitrile
• Synonyms: 4-FORMYL-2-(TRIFLUOROMETHYL)BENZONITRILE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4196928
• LogD (pH = 7.4): 2.4196928
• Log P: 2.4196928
• Molar Refractivity: 44.3373 cm^3
• Polarizability: 15.329978 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%