2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 7142
• Molecular Formular: C9H4ClF4N
• Molecular Mass: 237.5813728
• Monoisotopic Mass: 236.99683969
• SMILES: c1(cc(c(c(c1)CC#N)F)Cl)C(F)(F)F
• Canonical SMILES: N#CCc1cc(cc(c1F)Cl)C(F)(F)F
• InChI: InChI=1S/C9H4ClF4N/c10-7-4-6(9(12,13)14)3-5(1-2-15)8(7)11/h3-4H,1H2
• InChIKey: VUHAOUHLFDSYEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-chloro-2-fluoro-5-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 3-Chloro-2-fluoro-5-(trifluoromethyl)phenylacetonitrile; 3-Chloro-2-fluoro-5-(trifluoromethyl)-phenylacetonitrile

Database IDs

• CAS Number: 261763-15-9
• MDL Number: MFCD01631515
• PubChem SID: 160970449
• PubChem CID: 2773776

CALCULATED PROPERTIES

• Acid pKa: 11.3959675
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.2935376
• LogD (pH = 7.4): 3.2934942
• Log P: 3.293538
• Molar Refractivity: 47.3398 cm^3
• Polarizability: 16.945187 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT-HARMFUL; Toxic/Irritant
• TSCA Listed: false