3-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile

• ChemBase ID: 100497
• Molecular Formular: C9H5ClFNO
• Molecular Mass: 197.5935032
• Monoisotopic Mass: 197.00436969
• SMILES: Clc1c(ccc(c1)F)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1ccc(cc1Cl)F
• InChI: InChI=1S/C9H5ClFNO/c10-8-5-6(11)1-2-7(8)9(13)3-4-12/h1-2,5H,3H2
• InChIKey: MIOTWPYHVPCPKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2-chloro-4-fluorophenyl)-3-oxopropanenitrile
• Synonyms: 2-Chloro-4-fluorobenzoylacetonitrile

Database IDs

• MDL Number: MFCD08458114
• PubChem SID: 162086399
• PubChem CID: 24691631

CALCULATED PROPERTIES

• Acid pKa: 12.618912
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2278173
• LogD (pH = 7.4): 2.2278147
• Log P: 2.2278173
• Molar Refractivity: 46.8054 cm^3
• Polarizability: 17.41419 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true