3-(4-chlorophenyl)-2-fluoro-3-oxopropanenitrile

• ChemBase ID: 54370
• Molecular Formular: C9H5ClFNO
• Molecular Mass: 197.5935032
• Monoisotopic Mass: 197.00436969
• SMILES: C(=O)(C(C#N)F)c1ccc(cc1)Cl
• Canonical SMILES: FC(C(=O)c1ccc(cc1)Cl)C#N
• InChI: InChI=1S/C9H5ClFNO/c10-7-3-1-6(2-4-7)9(13)8(11)5-12/h1-4,8H
• InChIKey: AVPWUNCRHYBKEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-2-fluoro-3-oxopropanenitrile
• IUPAC Traditional name: 3-(4-chlorophenyl)-2-fluoro-3-oxopropanenitrile
• Synonyms: 3-(4-Chlorophenyl)-2-fluoro-3-oxopropanenitrile

Database IDs

• MDL Number: MFCD18426510
• PubChem SID: 162059133
• PubChem CID: 46909772

CALCULATED PROPERTIES

• Acid pKa: 13.901987
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2610486
• LogD (pH = 7.4): 2.2610486
• Log P: 2.2610486
• Molar Refractivity: 46.2351 cm^3
• Polarizability: 17.426813 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60 °C; 58-60°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%