methyl 4-chloro-3-(2-chloroacetamido)benzoate

• ChemBase ID: 238849
• Molecular Formular: C10H9Cl2NO3
• Molecular Mass: 262.08936
• Monoisotopic Mass: 260.99594851
• SMILES: c1(NC(=O)CCl)cc(C(=O)OC)ccc1Cl
• Canonical SMILES: ClCC(=O)Nc1cc(ccc1Cl)C(=O)OC
• InChI: InChI=1S/C10H9Cl2NO3/c1-16-10(15)6-2-3-7(12)8(4-6)13-9(14)5-11/h2-4H,5H2,1H3,(H,13,14)
• InChIKey: VEBMVBAFGFIVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-chloro-3-(2-chloroacetamido)benzoate
• IUPAC Traditional name: methyl 4-chloro-3-(2-chloroacetamido)benzoate
• Synonyms: methyl 4-chloro-3-[(chloroacetyl)amino]benzoate

Database IDs

• MDL Number: MFCD06655182
• PubChem SID: 164294759
• PubChem CID: 5185913

CALCULATED PROPERTIES

• Acid pKa: 12.017939
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3558216
• LogD (pH = 7.4): 2.3558116
• Log P: 2.3558216
• Molar Refractivity: 62.5043 cm^3
• Polarizability: 23.496134 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 102 - 104°C
• Hydrophobicity(logP): 2.165

Product Information

• Purity: 95%