4-(4-chlorophenyl)-3-oxobutanenitrile

• ChemBase ID: 268758
• Molecular Formular: C10H8ClNO
• Molecular Mass: 193.62962
• Monoisotopic Mass: 193.02944156
• SMILES: N#CCC(=O)Cc1ccc(Cl)cc1
• Canonical SMILES: N#CCC(=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C10H8ClNO/c11-9-3-1-8(2-4-9)7-10(13)5-6-12/h1-4H,5,7H2
• InChIKey: OUBZKZQULSHJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16303820
• PubChem SID: 164324668
• PubChem CID: 50988847

CALCULATED PROPERTIES

• Acid pKa: 7.6125913
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4915066
• LogD (pH = 7.4): 2.2874827
• Log P: 2.4948416
• Molar Refractivity: 51.0449 cm^3
• Polarizability: 19.482384 Å^3
• Polar Surface Area: 40.86 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 1.499

Product Information

• Purity: 95%