2-(2,3,6-trifluorophenyl)acetonitrile

• ChemBase ID: 8279
• Molecular Formular: C8H4F3N
• Molecular Mass: 171.1192696
• Monoisotopic Mass: 171.02958379
• SMILES: c1cc(c(c(c1F)CC#N)F)F
• Canonical SMILES: N#CCc1c(F)ccc(c1F)F
• InChI: InChI=1S/C8H4F3N/c9-6-1-2-7(10)8(11)5(6)3-4-12/h1-2H,3H2
• InChIKey: PQIFHBOOYBTJLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,6-trifluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2,3,6-trifluorophenyl)acetonitrile
• Synonyms: 2,3,6-Trifluorophenylacetonitrile 97%; 2,3,6-Trifluorobenzyl cyanide; 2,3,6-Trifluorophenylacetonitrile

Database IDs

• CAS Number: 114152-21-5
• MDL Number: MFCD00061219
• PubChem SID: 160971586
• PubChem CID: 2777956

CALCULATED PROPERTIES

• Acid pKa: 9.85181
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0970294
• LogD (pH = 7.4): 2.0955184
• Log P: 2.0970488
• Molar Refractivity: 36.9941 cm^3
• Polarizability: 13.140342 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%