2-(4-chlorophenyl)-3-oxobutanenitrile

• ChemBase ID: 234634
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: C(C#N)(C(=O)C)c1ccc(cc1)Cl
• Canonical SMILES: N#CC(c1ccc(cc1)Cl)C(=O)C
• InChI: InChI=1S/C10H8ClNO/c1-7(13)10(6-12)8-2-4-9(11)5-3-8/h2-5,10H,1H3
• InChIKey: IPBZEJZUAZXNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-chlorophenyl)-3-oxobutanenitrile
• IUPAC Traditional name: 2-(4-chlorophenyl)-3-oxobutanenitrile
• Synonyms: 2-(4-chlorophenyl)-3-oxobutanenitrile

Database IDs

• CAS Number: 5219-07-8
• MDL Number: MFCD01672899
• PubChem SID: 164290544
• PubChem CID: 21280

CALCULATED PROPERTIES

• Acid pKa: 10.096416
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.337281
• LogD (pH = 7.4): 2.33642
• Log P: 2.337292
• Molar Refractivity: 50.9925 cm^3
• Polarizability: 19.479918 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 129 - 131°C
• Hydrophobicity(logP): 1.544

Product Information

• Purity: 95%