2-chloro-N-(3-acetamidophenyl)acetamide

• ChemBase ID: 27041
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: C(=O)(Nc1cc(NC(=O)C)ccc1)CCl
• Canonical SMILES: ClCC(=O)Nc1cccc(c1)NC(=O)C
• InChI: InChI=1S/C10H11ClN2O2/c1-7(14)12-8-3-2-4-9(5-8)13-10(15)6-11/h2-5H,6H2,1H3,(H,12,14)(H,13,15)
• InChIKey: OFCXEGVJCMFKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(3-acetamidophenyl)acetamide
• IUPAC Traditional name: 2-chloro-N-(3-acetamidophenyl)acetamide
• Synonyms: N-[3-(Acetylamino)phenyl]-2-chloroacetamide

Database IDs

• CAS Number: 88342-13-6
• MDL Number: MFCD00459617
• PubChem SID: 160990348
• PubChem CID: 2118137

CALCULATED PROPERTIES

• Acid pKa: 13.175951
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9860104
• LogD (pH = 7.4): 0.98600966
• Log P: 0.9860104
• Molar Refractivity: 60.5372 cm^3
• Polarizability: 21.964972 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 0.793

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%