4-(4-chlorophenyl)azetidin-2-one

• ChemBase ID: 283052
• Molecular Formular: C9H8ClNO
• Molecular Mass: 181.61892
• Monoisotopic Mass: 181.02944156
• SMILES: N1C(=O)CC1c1ccc(cc1)Cl
• Canonical SMILES: O=C1CC(N1)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H8ClNO/c10-7-3-1-6(2-4-7)8-5-9(12)11-8/h1-4,8H,5H2,(H,11,12)
• InChIKey: FCPWUBIYYNDWKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-chlorophenyl)azetidin-2-one
• IUPAC Traditional name: 4-(4-chlorophenyl)azetidin-2-one
• Synonyms: 4-(4-chlorophenyl)azetidin-2-one

Database IDs

• MDL Number: MFCD06217488
• PubChem SID: 180668583
• PubChem CID: 23247926

CALCULATED PROPERTIES

• Acid pKa: 11.806264
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5200142
• LogD (pH = 7.4): 1.5199993
• Log P: 1.5200144
• Molar Refractivity: 46.5905 cm^3
• Polarizability: 18.206358 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 0.739

Product Information

• Purity: 95%