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

• ChemBase ID: 7573
• Molecular Formular: C9H5F4N
• Molecular Mass: 203.1363128
• Monoisotopic Mass: 203.03581205
• SMILES: C(#N)Cc1cc(cc(c1)C(F)(F)F)F
• Canonical SMILES: N#CCc1cc(F)cc(c1)C(F)(F)F
• InChI: InChI=1S/C9H5F4N/c10-8-4-6(1-2-14)3-7(5-8)9(11,12)13/h3-5H,1H2
• InChIKey: HKCQBEWZJZKBQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile
• IUPAC Traditional name: 2-[3-fluoro-5-(trifluoromethyl)phenyl]acetonitrile
• Synonyms: 3-Fluoro-5-trifluoromethylbenzyl cyanide; 3-Fluoro-5-(trifluoromethyl)-phenylacetonitrile; 3-Fluoro-5-(trifluoromethyl)phenylacetonitrile 98%; 3-Fluoro-5-(trifluoroMethyl)phenylacetonitrile

Database IDs

• CAS Number: 239087-12-8
• MDL Number: MFCD00061181
• PubChem SID: 160970880
• PubChem CID: 2737601

CALCULATED PROPERTIES

• Acid pKa: 12.935093
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6894934
• LogD (pH = 7.4): 2.6894922
• Log P: 2.6894934
• Molar Refractivity: 42.535 cm^3
• Polarizability: 14.910417 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
• TSCA Listed: false

Product Information

• Purity: 97%; 98%