2-[2,3-difluoro-4-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 8974
• Molecular Formular: C9H4F5N
• Molecular Mass: 221.126776
• Monoisotopic Mass: 221.02639023
• SMILES: c1(ccc(c(c1F)F)CC#N)C(F)(F)F
• Canonical SMILES: N#CCc1ccc(c(c1F)F)C(F)(F)F
• InChI: InChI=1S/C9H4F5N/c10-7-5(3-4-15)1-2-6(8(7)11)9(12,13)14/h1-2H,3H2
• InChIKey: SNKKNZSEHMTPEK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2,3-difluoro-4-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[2,3-difluoro-4-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 2,3-Difluoro-4-(trifluoromethyl)phenylacetonitrile; 2,3-Difluoro-4-(trifluoromethyl)phenylacetonitrile 98%

Database IDs

• MDL Number: MFCD00236270
• PubChem SID: 160972281
• PubChem CID: 2737086

CALCULATED PROPERTIES

• Acid pKa: 11.484961
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.8321948
• LogD (pH = 7.4): 2.8321598
• Log P: 2.8321953
• Molar Refractivity: 42.7514 cm^3
• Polarizability: 14.857803 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false