3-(3-chloro-4-fluorophenyl)-3-oxopropanenitrile

• ChemBase ID: 100495
• Molecular Formular: C9H5ClFNO
• Molecular Mass: 197.5935032
• Monoisotopic Mass: 197.00436969
• SMILES: Clc1c(ccc(c1)C(=O)CC#N)F
• Canonical SMILES: N#CCC(=O)c1ccc(c(c1)Cl)F
• InChI: InChI=1S/C9H5ClFNO/c10-7-5-6(1-2-8(7)11)9(13)3-4-12/h1-2,5H,3H2
• InChIKey: FGUGPOXBIHLBOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-chloro-4-fluorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(3-chloro-4-fluorophenyl)-3-oxopropanenitrile
• Synonyms: 3-Chloro-4-fluorobenzoylacetonitrile; 3-(3-chloro-4-fluorophenyl)-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD02260787
• PubChem SID: 162086550
• PubChem CID: 40429531

CALCULATED PROPERTIES

• Acid pKa: 8.68074
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2275312
• LogD (pH = 7.4): 2.2056618
• Log P: 2.2278173
• Molar Refractivity: 46.8054 cm^3
• Polarizability: 17.422203 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 59 - 61°C
• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%