ethyl 2-(2-chloroacetamido)benzoate

• ChemBase ID: 311114
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: c1(c(NC(=O)CCl)cccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccccc1NC(=O)CCl
• InChI: InChI=1S/C11H12ClNO3/c1-2-16-11(15)8-5-3-4-6-9(8)13-10(14)7-12/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: XTGWPJKSHKMRJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(2-chloroacetamido)benzoate
• IUPAC Traditional name: ethyl 2-(2-chloroacetamido)benzoate
• Synonyms: ethyl 2-[(chloroacetyl)amino]benzoate

Database IDs

• CAS Number: 6307-66-0
• MDL Number: MFCD00018892

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7585847
• LogD (pH = 7.4): 2.758573
• Log P: 2.758585
• Molar Refractivity: 62.4481 cm^3
• Polarizability: 23.357512 Å^3
• Polar Surface Area: 55.4 Å^2