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

• ChemBase ID: 276708
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: C(=O)(NCC(=O)c1ccccc1)CCCl
• Canonical SMILES: ClCCC(=O)NCC(=O)c1ccccc1
• InChI: InChI=1S/C11H12ClNO2/c12-7-6-11(15)13-8-10(14)9-4-2-1-3-5-9/h1-5H,6-8H2,(H,13,15)
• InChIKey: XWWHRXPVWFINSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-(2-oxo-2-phenylethyl)propanamide
• IUPAC Traditional name: 3-chloro-N-(2-oxo-2-phenylethyl)propanamide
• Synonyms: 3-chloro-N-(2-oxo-2-phenylethyl)propanamide

Database IDs

• MDL Number: MFCD19382285
• PubChem SID: 164332618
• PubChem CID: 54594316

CALCULATED PROPERTIES

• Acid pKa: 11.610351
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1999663
• LogD (pH = 7.4): 1.199943
• Log P: 1.1999667
• Molar Refractivity: 58.7169 cm^3
• Polarizability: 22.640482 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 1.088

Product Information

• Purity: 95%