3-(2-chloro-5-fluorophenyl)-3-oxopropanenitrile

• ChemBase ID: 100498
• Molecular Formular: C9H5ClFNO
• Molecular Mass: 197.5935032
• Monoisotopic Mass: 197.00436969
• SMILES: N#CCC(=O)c1c(ccc(c1)F)Cl
• Canonical SMILES: Fc1cc(C(=O)CC#N)c(cc1)Cl
• InChI: InChI=1S/C9H5ClFNO/c10-8-2-1-6(11)5-7(8)9(13)3-4-12/h1-2,5H,3H2
• InChIKey: JOERVLKBXVTRHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-5-fluorophenyl)-3-oxopropanenitrile
• IUPAC Traditional name: 3-(2-chloro-5-fluorophenyl)-3-oxopropanenitrile
• Synonyms: 2-Chloro-5-fluorobenzoylacetonitrile; 3-(2-Chloro-5-fluoro-phenyl)-3-oxo-propionitrile

Database IDs

• CAS Number: 914636-71-8
• MDL Number: MFCD08458115
• PubChem SID: 162086598
• PubChem CID: 26986338

CALCULATED PROPERTIES

• Acid pKa: 8.008933
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2264752
• LogD (pH = 7.4): 2.1323757
• Log P: 2.2278173
• Molar Refractivity: 46.8054 cm^3
• Polarizability: 17.408384 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%