2-(2-chloroacetamido)benzamide

• ChemBase ID: 26937
• Molecular Formular: C9H9ClN2O2
• Molecular Mass: 212.63296
• Monoisotopic Mass: 212.03525522
• SMILES: c1(c(NC(=O)CCl)cccc1)C(=O)N
• Canonical SMILES: ClCC(=O)Nc1ccccc1C(=O)N
• InChI: InChI=1S/C9H9ClN2O2/c10-5-8(13)12-7-4-2-1-3-6(7)9(11)14/h1-4H,5H2,(H2,11,14)(H,12,13)
• InChIKey: LCDQTZCLXUMOGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21721-78-8
• MDL Number: MFCD00031459
• PubChem SID: 160990244
• PubChem CID: 519889

CALCULATED PROPERTIES

• Acid pKa: 12.134187
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.24894
• LogD (pH = 7.4): 1.2489328
• Log P: 1.2489402
• Molar Refractivity: 54.7526 cm^3
• Polarizability: 19.946266 Å^3
• Polar Surface Area: 72.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.881

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%