2-(2,3,4,5-tetrafluorophenyl)acetonitrile

• ChemBase ID: 93243
• Molecular Formular: C8H3F4N
• Molecular Mass: 189.1097328
• Monoisotopic Mass: 189.02016198
• SMILES: Fc1c(cc(c(c1F)F)F)CC#N
• Canonical SMILES: N#CCc1cc(F)c(c(c1F)F)F
• InChI: InChI=1S/C8H3F4N/c9-5-3-4(1-2-13)6(10)8(12)7(5)11/h3H,1H2
• InChIKey: XJZKJYAPEYUEHS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4,5-tetrafluorophenyl)acetonitrile
• IUPAC Traditional name: 2-(2,3,4,5-tetrafluorophenyl)acetonitrile
• Synonyms: 2,3,4,5-Tetrafluorophenylacetonitrile

Database IDs

• CAS Number: 53001-74-4
• MDL Number: MFCD01631454
• PubChem SID: 162079928
• PubChem CID: 2776716

CALCULATED PROPERTIES

• Acid pKa: 10.699086
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.239748
• LogD (pH = 7.4): 2.239533
• Log P: 2.2397506
• Molar Refractivity: 37.2105 cm^3
• Polarizability: 13.064108 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123-125°C/30mm

Safety Information

• Storage Warning: Toxic