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

• ChemBase ID: 246492
• Molecular Formular: C10H8FNO
• Molecular Mass: 177.1750232
• Monoisotopic Mass: 177.0589921
• SMILES: N#CCC(=O)c1cc(c(cc1)C)F
• Canonical SMILES: N#CCC(=O)c1ccc(c(c1)F)C
• InChI: InChI=1S/C10H8FNO/c1-7-2-3-8(6-9(7)11)10(13)4-5-12/h2-3,6H,4H2,1H3
• InChIKey: FGZGIINFPPEXEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09934420
• PubChem SID: 164302402
• PubChem CID: 24695818

CALCULATED PROPERTIES

• Acid pKa: 8.690408
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1369143
• LogD (pH = 7.4): 2.1155143
• Log P: 2.137194
• Molar Refractivity: 47.0418 cm^3
• Polarizability: 17.203636 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 82 - 84°C
• Hydrophobicity(logP): 1.437

Product Information

• Purity: 95%