2-(4-chlorophenyl)-3-oxopropanenitrile

• ChemBase ID: 9668
• Molecular Formular: C9H6ClNO
• Molecular Mass: 179.60304
• Monoisotopic Mass: 179.0137915
• SMILES: c1c(ccc(c1)C(C#N)C=O)Cl
• Canonical SMILES: O=CC(c1ccc(cc1)Cl)C#N
• InChI: InChI=1S/C9H6ClNO/c10-9-3-1-7(2-4-9)8(5-11)6-12/h1-4,6,8H
• InChIKey: DAEXXSXAEMFPHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 62538-21-0
• MDL Number: MFCD00052669
• PubChem SID: 160972975
• PubChem CID: 44090

CALCULATED PROPERTIES

• Acid pKa: 10.183631
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8490413
• LogD (pH = 7.4): 1.8483368
• Log P: 1.8490503
• Molar Refractivity: 46.516 cm^3
• Polarizability: 17.646235 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%