2-fluoro-3-(4-methylphenyl)-3-oxopropanenitrile

• ChemBase ID: 54383
• Molecular Formular: C10H8FNO
• Molecular Mass: 177.1750232
• Monoisotopic Mass: 177.0589921
• SMILES: C(=O)(C(C#N)F)c1ccc(cc1)C
• Canonical SMILES: FC(C(=O)c1ccc(cc1)C)C#N
• InChI: InChI=1S/C10H8FNO/c1-7-2-4-8(5-3-7)10(13)9(11)6-12/h2-5,9H,1H3
• InChIKey: LFNUWMRSQGUFOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-fluoro-3-(4-methylphenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 2-fluoro-3-(4-methylphenyl)-3-oxopropanenitrile
• Synonyms: 2-Fluoro-3-(4-methylphenyl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD18426512
• PubChem SID: 162059146
• PubChem CID: 53396385

CALCULATED PROPERTIES

• Acid pKa: 14.087093
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1704254
• LogD (pH = 7.4): 2.1704252
• Log P: 2.1704254
• Molar Refractivity: 46.4715 cm^3
• Polarizability: 17.230001 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 54 - 56 °C; 54-56°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%