2-chloro-3-oxo-N-phenylbutanamide

• ChemBase ID: 41399
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: C(=O)(C(C(=O)C)Cl)Nc1ccccc1
• Canonical SMILES: ClC(C(=O)C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C10H10ClNO2/c1-7(13)9(11)10(14)12-8-5-3-2-4-6-8/h2-6,9H,1H3,(H,12,14)
• InChIKey: LBHYOONLWAWEAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-oxo-N-phenylbutanamide
• IUPAC Traditional name: 2-chloro-3-oxo-N-phenylbutanamide
• Synonyms: 2-Chloro-3-oxo-N-phenylbutanamide

Database IDs

• CAS Number: 31844-92-5
• MDL Number: MFCD01838235
• PubChem SID: 162046162
• PubChem CID: 160212

CALCULATED PROPERTIES

• Acid pKa: 9.125174
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0721407
• LogD (pH = 7.4): 2.0641494
• Log P: 2.0722435
• Molar Refractivity: 55.2054 cm^3
• Polarizability: 20.824148 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 141 - 142 °C; 141-142°C
• Hydrophobicity(logP): 1.815

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%