4-(2-chloroacetamido)benzamide

• ChemBase ID: 27039
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: C(=O)(c1ccc(NC(=O)CCl)cc1)N
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C(=O)N
• InChI: InChI=1S/C9H9ClN2O2/c10-5-8(13)12-7-3-1-6(2-4-7)9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)
• InChIKey: AHXTYKMJPLXNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetamido)benzamide
• IUPAC Traditional name: 4-(2-chloroacetamido)benzamide
• Synonyms: 4-[(Chloroacetyl)amino]benzamide

Database IDs

• CAS Number: 85126-67-6
• MDL Number: MFCD00566630
• PubChem SID: 160990346
• PubChem CID: 2316688

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5989396
• LogD (pH = 7.4): 0.59893924
• Log P: 0.5989403
• Molar Refractivity: 54.7526 cm^3
• Polarizability: 19.944477 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 12.960126

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false