ethyl 3-(2-chloroacetamido)benzoate

• ChemBase ID: 62478
• Molecular Formular: C11H12ClNO3
• Molecular Mass: 241.67088
• Monoisotopic Mass: 241.05057093
• SMILES: C(=O)(c1cc(NC(=O)CCl)ccc1)OCC
• Canonical SMILES: CCOC(=O)c1cccc(c1)NC(=O)CCl
• InChI: InChI=1S/C11H12ClNO3/c1-2-16-11(15)8-4-3-5-9(6-8)13-10(14)7-12/h3-6H,2,7H2,1H3,(H,13,14)
• InChIKey: GWRKWJKNWBWCPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-chloroacetamido)benzoate
• IUPAC Traditional name: ethyl 3-(2-chloroacetamido)benzoate
• Synonyms: 3-(2-Chloro-acetylamino)-benzoic acid ethyl ester; ethyl 3-[(chloroacetyl)amino]benzoate

Database IDs

• CAS Number: 58915-19-8
• MDL Number: MFCD00711338
• PubChem SID: 162028217
• PubChem CID: 398528

CALCULATED PROPERTIES

• Acid pKa: 13.096991
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.108585
• LogD (pH = 7.4): 2.1085842
• Log P: 2.108585
• Molar Refractivity: 62.4481 cm^3
• Polarizability: 23.355762 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false