3-(3-fluorophenyl)-3-oxopropanenitrile

• ChemBase ID: 100501
• Molecular Formular: C9H6FNO
• Molecular Mass: 163.1484432
• Monoisotopic Mass: 163.04334204
• SMILES: N#CCC(=O)c1cc(ccc1)F
• Canonical SMILES: N#CCC(=O)c1cccc(c1)F
• InChI: InChI=1S/C9H6FNO/c10-8-3-1-2-7(6-8)9(12)4-5-11/h1-3,6H,4H2
• InChIKey: UNGFCWRGMBVFAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-fluorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3-fluorophenyl)-3-oxopropanenitrile
• Synonyms: 3-Fluorobenzoylacetonitrile; 3-(3-Fluoro-phenyl)-3-oxo-propionitrile

Database IDs

• CAS Number: 21667-61-8
• MDL Number: MFCD02260777
• PubChem SID: 162086476
• PubChem CID: 2758948

CALCULATED PROPERTIES

• Acid pKa: 8.513397
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.623352
• LogD (pH = 7.4): 1.591581
• Log P: 1.6237726
• Molar Refractivity: 42.0006 cm^3
• Polarizability: 15.448126 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%