2-fluoro-3-oxo-3-phenylpropanenitrile

• ChemBase ID: 54385
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: C(=O)(C(C#N)F)c1ccccc1
• Canonical SMILES: FC(C(=O)c1ccccc1)C#N
• InChI: InChI=1S/C9H6FNO/c10-8(6-11)9(12)7-4-2-1-3-5-7/h1-5,8H
• InChIKey: KDBUXQMYUUDVDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-oxo-3-phenylpropanenitrile
• IUPAC Traditional name: 2-fluoro-3-oxo-3-phenylpropanenitrile
• Synonyms: 2-Fluoro-3-oxo-3-phenylpropanenitrile

Database IDs

• MDL Number: MFCD18426513
• PubChem SID: 162059148
• PubChem CID: 12540184

CALCULATED PROPERTIES

• Acid pKa: 13.943031
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.657004
• LogD (pH = 7.4): 1.6570039
• Log P: 1.657004
• Molar Refractivity: 41.4303 cm^3
• Polarizability: 15.475785 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 24 - 26 °C; 24-26°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%