2,2-difluoro-2-phenylacetonitrile

• ChemBase ID: 100903
• Molecular Formular: C8H5F2N
• Molecular Mass: 153.1288064
• Monoisotopic Mass: 153.03900561
• SMILES: FC(c1ccccc1)(F)C#N
• Canonical SMILES: N#CC(c1ccccc1)(F)F
• InChI: InChI=1S/C8H5F2N/c9-8(10,6-11)7-4-2-1-3-5-7/h1-5H
• InChIKey: ZXRSVNNZHVTXIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-phenylacetonitrile
• IUPAC Traditional name: 2,2-difluoro-2-phenylacetonitrile
• Synonyms: 2,2-Difluoro-2-phenylacetonitrile 97%; 2,2-difluoro-2-phenylacetonitrile

Database IDs

• CAS Number: 2002-72-4
• MDL Number: MFCD07784286
• PubChem SID: 162087827
• PubChem CID: 10920708

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.4369514
• LogD (pH = 7.4): 2.4369514
• Log P: 2.4369514
• Molar Refractivity: 36.4637 cm^3
• Polarizability: 13.337169 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98°C
• Hydrophobicity(logP): 2.41

Safety Information

• Storage Warning: Toxic

Product Information

• Purity: 95%