2-(2,3,5-trifluorophenyl)acetonitrile

• ChemBase ID: 8278
• Molecular Formular: C8H4F3N
• Molecular Mass: 171.1192696
• Monoisotopic Mass: 171.02958379
• SMILES: c1(cc(c(c(c1)CC#N)F)F)F
• Canonical SMILES: N#CCc1cc(F)cc(c1F)F
• InChI: InChI=1S/C8H4F3N/c9-6-3-5(1-2-12)8(11)7(10)4-6/h3-4H,1H2
• InChIKey: FYOYNOOXHLNVNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,5-trifluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2,3,5-trifluorophenyl)acetonitrile
• Synonyms: 2,3,5-Trifluorobenzyl cyanide; 2,3,5-Trifluorophenylacetonitrile 97%; 2,3,5-Trifluorophenylacetonitrile

Database IDs

• CAS Number: 243666-14-0
• MDL Number: MFCD00083546
• PubChem SID: 160971585
• PubChem CID: 2777955

CALCULATED PROPERTIES

• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.9155655
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.097047
• LogD (pH = 7.4): 2.0969164
• Log P: 2.0970488
• Molar Refractivity: 36.9941 cm^3
• Polarizability: 13.140454 Å^3
• Polar Surface Area: 23.79 Å^2

PROPERTIES

Safety Information

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

Product Information

• Purity: 97%