2-chloro-N-(2-oxo-2-phenylethyl)propanamide

• ChemBase ID: 277173
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: C(=O)(NCC(=O)c1ccccc1)C(Cl)C
• Canonical SMILES: CC(C(=O)NCC(=O)c1ccccc1)Cl
• InChI: InChI=1S/C11H12ClNO2/c1-8(12)11(15)13-7-10(14)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,15)
• InChIKey: VKHYJWMJSOOKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(2-oxo-2-phenylethyl)propanamide
• IUPAC Traditional name: 2-chloro-N-(2-oxo-2-phenylethyl)propanamide
• Synonyms: 2-chloro-N-(2-oxo-2-phenylethyl)propanamide

Database IDs

• MDL Number: MFCD19686345
• PubChem SID: 164333083
• PubChem CID: 54594529

CALCULATED PROPERTIES

• Acid pKa: 10.491767
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5317142
• LogD (pH = 7.4): 1.5314068
• Log P: 1.5317181
• Molar Refractivity: 58.5114 cm^3
• Polarizability: 22.644003 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 1.638

Product Information

• Purity: 95%