2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 93104
• Molecular Formular: C9H4ClF4N
• Molecular Mass: 237.5813728
• Monoisotopic Mass: 236.99683969
• SMILES: Fc1c(c(ccc1Cl)C(F)(F)F)CC#N
• Canonical SMILES: N#CCc1c(F)c(Cl)ccc1C(F)(F)F
• InChI: InChI=1S/C9H4ClF4N/c10-7-2-1-6(9(12,13)14)5(3-4-15)8(7)11/h1-2H,3H2
• InChIKey: WUGOTINVGOAFKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-chloro-2-fluoro-6-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 3-Chloro-2-fluoro-6-(trifluoromethyl)phenylacetonitrile

Database IDs

• MDL Number: MFCD01631347
• PubChem SID: 162079789
• PubChem CID: 2773778

CALCULATED PROPERTIES

• Acid pKa: 10.799399
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.293536
• LogD (pH = 7.4): 3.2933652
• Log P: 3.293538
• Molar Refractivity: 47.3398 cm^3
• Polarizability: 16.943674 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Toxic