2-chloro-N-(3-oxo-1-phenylbutan-2-yl)acetamide

• ChemBase ID: 234518
• Molecular Formular: C12H14ClNO2
• Molecular Mass: 239.69806
• Monoisotopic Mass: 239.07130637
• SMILES: N(C(C(=O)C)Cc1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)NC(C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C12H14ClNO2/c1-9(15)11(14-12(16)8-13)7-10-5-3-2-4-6-10/h2-6,11H,7-8H2,1H3,(H,14,16)
• InChIKey: ZWSFVDCOYNLKDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-oxo-1-phenylbutan-2-yl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-oxo-1-phenylbutan-2-yl)acetamide
• Synonyms: N-(1-benzyl-2-oxopropyl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD06357410
• PubChem SID: 164290428
• PubChem CID: 3829104

CALCULATED PROPERTIES

• Acid pKa: 10.600314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.763428
• LogD (pH = 7.4): 1.7631885
• Log P: 1.763431
• Molar Refractivity: 62.8644 cm^3
• Polarizability: 24.49662 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73 - 75°C
• Hydrophobicity(logP): 1.507

Product Information

• Purity: 95%