2-[3-fluoro-4-(trifluoromethyl)phenyl]acetonitrile

• ChemBase ID: 7427
• Molecular Formular: C9H5F4N
• Molecular Mass: 203.1363128
• Monoisotopic Mass: 203.03581205
• SMILES: C(#N)Cc1cc(c(cc1)C(F)(F)F)F
• Canonical SMILES: N#CCc1ccc(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C9H5F4N/c10-8-5-6(3-4-14)1-2-7(8)9(11,12)13/h1-2,5H,3H2
• InChIKey: SQAMKWHPORKALE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-fluoro-4-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-fluoro-4-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 3-Fluoro-4-(trifluoromethyl)benzyl cyanide; 4-(Cyanomethyl)-2-fluorobenzotrifluoride; 3-Fluoro-4-(trifluoromethyl)phenylacetonitrile 98%; 3-Fluoro-4-(trifluoromethyl)phenylacetonitrile

Database IDs

• CAS Number: 247113-90-2
• MDL Number: MFCD00236305
• PubChem SID: 160970734
• PubChem CID: 2737600

CALCULATED PROPERTIES

• Acid pKa: 13.259868
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6894934
• LogD (pH = 7.4): 2.6894927
• Log P: 2.6894934
• Molar Refractivity: 42.535 cm^3
• Polarizability: 14.910079 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