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

• ChemBase ID: 7313
• Molecular Formular: C9H5F4N
• Molecular Mass: 203.1363128
• Monoisotopic Mass: 203.03581205
• SMILES: C(#N)Cc1cc(c(cc1)F)C(F)(F)F
• Canonical SMILES: N#CCc1ccc(c(c1)C(F)(F)F)F
• InChI: InChI=1S/C9H5F4N/c10-8-2-1-6(3-4-14)5-7(8)9(11,12)13/h1-2,5H,3H2
• InChIKey: ZWNJWEIQLXEBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 220239-65-6
• MDL Number: MFCD00061183
• PubChem SID: 160970620
• PubChem CID: 2737603

CALCULATED PROPERTIES

• Acid pKa: 13.396152
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6894934
• LogD (pH = 7.4): 2.689493
• Log P: 2.6894934
• Molar Refractivity: 42.535 cm^3
• Polarizability: 14.910091 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 93°C/10mm

Safety Information

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

Product Information

• Purity: 97%; 98%