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

• ChemBase ID: 7104
• Molecular Formular: C9H5F4N
• Molecular Mass: 203.1363128
• Monoisotopic Mass: 203.03581205
• SMILES: C(#N)Cc1c(ccc(c1)F)C(F)(F)F
• Canonical SMILES: N#CCc1cc(F)ccc1C(F)(F)F
• InChI: InChI=1S/C9H5F4N/c10-7-1-2-8(9(11,12)13)6(5-7)3-4-14/h1-2,5H,3H2
• InChIKey: ODNBTVLWRJNGCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 80141-94-2; 242812-09-5
• MDL Number: MFCD06247720
• PubChem SID: 160970411
• PubChem CID: 2737604

CALCULATED PROPERTIES

• Acid pKa: 12.33249
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6894934
• LogD (pH = 7.4): 2.6894884
• Log P: 2.6894934
• Molar Refractivity: 42.535 cm^3
• Polarizability: 14.910461 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/Harmful/Irritant
• TSCA Listed: false