3-(2-fluorophenyl)-3-oxopropanenitrile

• ChemBase ID: 43243
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: c1ccc(c(c1)C(=O)CC#N)F
• Canonical SMILES: N#CCC(=O)c1ccccc1F
• InChI: InChI=1S/C9H6FNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
• InChIKey: WNDLOBWBYQHDQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-fluorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2-fluorophenyl)-3-oxopropanenitrile
• Synonyms: 3-(2-Fluorophenyl)-3-oxopropanenitrile; 2-Fluorobenzoylacetonitrile; 3-(2-Fluorophenyl)-3-oxopropionitrile; o-Fluorophenacyl Cyanide; o-Fluorobenzoylacetonitrile; o-Fluoro-ω-cyanoacetophenone; 2-Fluoro-β-oxo-benzenepropanenitrile; 3-(2-Fluorophenyl)-3-oxopropanenitrile; 3-(2-Fluoro-phenyl)-3-oxo-propionitrile

Database IDs

• CAS Number: 31915-26-1
• MDL Number: MFCD02260800
• PubChem SID: 162048006
• PubChem CID: 4962749

CALCULATED PROPERTIES

• Acid pKa: 7.942635
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6222097
• LogD (pH = 7.4): 1.5144289
• Log P: 1.6237726
• Molar Refractivity: 42.0006 cm^3
• Polarizability: 15.449528 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethanol; Ethyl Acetate; Methanol
• Apperance: Yellow Solid
• Melting Point: 51 - 53°C; 53-54°C; 60 - 62 °C; 60-62°C
• Hydrophobicity(logP): 0.488

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 97%