N-(3-chloro-4-acetamidophenyl)acetamide

• ChemBase ID: 88951
• Molecular Formular: C10H11ClN2O2
• Molecular Mass: 226.65954
• Monoisotopic Mass: 226.05090528
• SMILES: N(c1ccc(cc1Cl)NC(=O)C)C(=O)C
• Canonical SMILES: CC(=O)Nc1ccc(c(c1)Cl)NC(=O)C
• InChI: InChI=1S/C10H11ClN2O2/c1-6(14)12-8-3-4-10(9(11)5-8)13-7(2)15/h3-5H,1-2H3,(H,12,14)(H,13,15)
• InChIKey: WGHROLNIFFZEQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-acetamidophenyl)acetamide
• IUPAC Traditional name: N-(3-chloro-4-acetamidophenyl)acetamide
• Synonyms: N-(4-Acetamido-2-chlorophenyl)acetamide; N,N'-(2-Chlorobenzene-1,4-diyl)diacetamide; 4'-Acetamido-2'-chloroacetanilide; N,N'-(2-Chloro-1,4-phenylene)diacetamide

Database IDs

• CAS Number: 50610-32-7
• MDL Number: MFCD00221890
• PubChem SID: 162075837
• PubChem CID: 4608864

CALCULATED PROPERTIES

• Acid pKa: 12.927464
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.0527112
• LogD (pH = 7.4): 1.05271
• Log P: 1.0527112
• Molar Refractivity: 60.5888 cm^3
• Polarizability: 22.022135 Å^3
• Polar Surface Area: 58.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196-198°C

Safety Information

• Storage Warning: Toxic/Harmful

Product Information

• Purity: 95+%