2,2-difluoro-2-(3-methylphenyl)acetonitrile

• ChemBase ID: 277506
• Molecular Formular: C9H7F2N
• Molecular Mass: 167.1553864
• Monoisotopic Mass: 167.05465567
• SMILES: C(C#N)(c1cc(ccc1)C)(F)F
• Canonical SMILES: N#CC(c1cccc(c1)C)(F)F
• InChI: InChI=1S/C9H7F2N/c1-7-3-2-4-8(5-7)9(10,11)6-12/h2-5H,1H3
• InChIKey: GZPTZPJYNAIAGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-2-(3-methylphenyl)acetonitrile
• IUPAC Traditional name: 2,2-difluoro-2-(3-methylphenyl)acetonitrile
• Synonyms: 2,2-difluoro-2-(3-methylphenyl)acetonitrile

Database IDs

• MDL Number: MFCD19686458
• PubChem SID: 164333416
• PubChem CID: 54594652

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9503727
• LogD (pH = 7.4): 2.9503727
• Log P: 2.9503727
• Molar Refractivity: 41.5049 cm^3
• Polarizability: 15.080335 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.909

Product Information

• Purity: 95%