N-(4-acetylphenyl)-3-chloropropanamide

• ChemBase ID: 60547
• Molecular Formular: C11H12ClNO2
• Molecular Mass: 225.67148
• Monoisotopic Mass: 225.05565631
• SMILES: C(=O)(Nc1ccc(C(=O)C)cc1)CCCl
• Canonical SMILES: ClCCC(=O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C11H12ClNO2/c1-8(14)9-2-4-10(5-3-9)13-11(15)6-7-12/h2-5H,6-7H2,1H3,(H,13,15)
• InChIKey: CFTHHVYPCUMUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-3-chloropropanamide
• IUPAC Traditional name: N-(4-acetylphenyl)-3-chloropropanamide
• Synonyms: N-(4-Acetylphenyl)-3-chloropropanamide

Database IDs

• CAS Number: 51256-02-1
• MDL Number: MFCD01313797
• PubChem SID: 162026288
• PubChem CID: 2794884

CALCULATED PROPERTIES

• Acid pKa: 13.599783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5429603
• LogD (pH = 7.4): 1.5429599
• Log P: 1.5429603
• Molar Refractivity: 60.7764 cm^3
• Polarizability: 22.62851 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.661

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%