N-(2-acetylphenyl)-3-chloropropanamide

• ChemBase ID: 28276
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: c1(c(NC(=O)CCCl)cccc1)C(=O)C
• Canonical SMILES: ClCCC(=O)Nc1ccccc1C(=O)C
• InChI: InChI=1S/C11H12ClNO2/c1-8(14)9-4-2-3-5-10(9)13-11(15)6-7-12/h2-5H,6-7H2,1H3,(H,13,15)
• InChIKey: DNLSPVDJKJTNPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-acetylphenyl)-3-chloropropanamide
• IUPAC Traditional name: N-(2-acetylphenyl)-3-chloropropanamide
• Synonyms: N-(2-Acetylphenyl)-3-chloropropanamide

Database IDs

• CAS Number: 18014-78-3
• MDL Number: MFCD08593323
• PubChem SID: 160991583
• PubChem CID: 17148601

CALCULATED PROPERTIES

• Acid pKa: 12.785508
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1929603
• LogD (pH = 7.4): 2.1929586
• Log P: 2.1929603
• Molar Refractivity: 60.7764 cm^3
• Polarizability: 22.630201 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false