4-chloro-N-(2-chloroacetyl)benzamide

• ChemBase ID: 231476
• Molecular Formular: C9H7Cl2NO2
• Molecular Mass: 232.06338
• Monoisotopic Mass: 230.98538383
• SMILES: C(=O)(NC(=O)CCl)c1ccc(cc1)Cl
• Canonical SMILES: ClCC(=O)NC(=O)c1ccc(cc1)Cl
• InChI: InChI=1S/C9H7Cl2NO2/c10-5-8(13)12-9(14)6-1-3-7(11)4-2-6/h1-4H,5H2,(H,12,13,14)
• InChIKey: MFPAFLUPDLDNJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-N-(2-chloroacetyl)benzamide
• IUPAC Traditional name: 4-chloro-N-(2-chloroacetyl)benzamide
• Synonyms: 4-Chloro-N-(2-chloro-acetyl)-benzamide

Database IDs

• MDL Number: MFCD03970825
• PubChem SID: 164287386
• PubChem CID: 2405938

CALCULATED PROPERTIES

• Acid pKa: 7.7538137
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9313362
• LogD (pH = 7.4): 1.7768128
• Log P: 1.9538829
• Molar Refractivity: 54.2603 cm^3
• Polarizability: 20.743341 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 120°C
• Hydrophobicity(logP): 2.199

Product Information

• Purity: 95%