N-(3-acetylphenyl)-2-chloroacetamide

• ChemBase ID: 26936
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C10H10ClNO2/c1-7(13)8-3-2-4-9(5-8)12-10(14)6-11/h2-5H,6H2,1H3,(H,12,14)
• InChIKey: HLFQTKCUEGIERF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-2-chloroacetamide
• IUPAC Traditional name: N-(3-acetylphenyl)-2-chloroacetamide
• Synonyms: N-(3-Acetylphenyl)-2-chloroacetamide; N-(3-Acetyl-phenyl)-2-chloro-acetamide

Database IDs

• CAS Number: 42865-69-0
• MDL Number: MFCD00522773
• PubChem SID: 160990243
• PubChem CID: 607174

CALCULATED PROPERTIES

• Acid pKa: 13.199311
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3059475
• LogD (pH = 7.4): 1.3059468
• Log P: 1.3059475
• Molar Refractivity: 56.077 cm^3
• Polarizability: 20.799677 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 114°C
• Partition Coefficient: 1.515
• Hydrophobicity(logP): 1.682

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%