4-(2-chloroacetamido)-N,N-dimethylbenzamide

• ChemBase ID: 234478
• Molecular Formular: C11H13ClN2O2
• Molecular Mass: 240.68612
• Monoisotopic Mass: 240.06655535
• SMILES: C(=O)(c1ccc(NC(=O)CCl)cc1)N(C)C
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C11H13ClN2O2/c1-14(2)11(16)8-3-5-9(6-4-8)13-10(15)7-12/h3-6H,7H2,1-2H3,(H,13,15)
• InChIKey: DDTWPYQAIJYIGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloroacetamido)-N,N-dimethylbenzamide
• IUPAC Traditional name: 4-(2-chloroacetamido)-N,N-dimethylbenzamide
• Synonyms: 4-[(chloroacetyl)amino]-N,N-dimethylbenzamide

Database IDs

• MDL Number: MFCD05270923
• PubChem SID: 164290388
• PubChem CID: 2104083

CALCULATED PROPERTIES

• Acid pKa: 12.961401
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.0462922
• LogD (pH = 7.4): 1.0462912
• Log P: 1.0462924
• Molar Refractivity: 64.546 cm^3
• Polarizability: 23.596403 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 177 - 179°C
• Hydrophobicity(logP): 0.708

Product Information

• Purity: 95%