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

• ChemBase ID: 246674
• Molecular Formular: C9H5ClFNO
• Molecular Mass: 197.5935032
• Monoisotopic Mass: 197.00436969
• SMILES: c1(c(cc(cc1)Cl)F)C(=O)CC#N
• Canonical SMILES: N#CCC(=O)c1ccc(cc1F)Cl
• InChI: InChI=1S/C9H5ClFNO/c10-6-1-2-7(8(11)5-6)9(13)3-4-12/h1-2,5H,3H2
• InChIKey: WKLDNFFONJZRBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09946164
• PubChem SID: 164302584
• PubChem CID: 24706670

CALCULATED PROPERTIES

• Acid pKa: 7.91045
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2261343
• LogD (pH = 7.4): 2.1111028
• Log P: 2.2278173
• Molar Refractivity: 46.8054 cm^3
• Polarizability: 17.404469 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.227

Product Information

• Purity: 95%