2-chloro-5-(2-chloroacetamido)benzoic acid

• ChemBase ID: 312411
• Molecular Formular: C9H7Cl2NO3
• Molecular Mass: 248.06278
• Monoisotopic Mass: 246.98029845
• SMILES: c1(C(=O)O)c(ccc(c1)NC(=O)CCl)Cl
• Canonical SMILES: ClCC(=O)Nc1ccc(c(c1)C(=O)O)Cl
• InChI: InChI=1S/C9H7Cl2NO3/c10-4-8(13)12-5-1-2-7(11)6(3-5)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
• InChIKey: AMMJNLFFBNGTJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(2-chloroacetamido)benzoic acid
• IUPAC Traditional name: 2-chloro-5-(2-chloroacetamido)benzoic acid
• Synonyms: 2-chloro-5-[(chloroacetyl)amino]benzoic acid

Database IDs

• CAS Number: 869950-77-6
• MDL Number: MFCD06166944

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5378469
• LogD (pH = 7.4): -1.4748523
• Log P: 2.0099275
• Molar Refractivity: 57.7352 cm^3
• Polarizability: 21.4498 Å^3
• Polar Surface Area: 66.4 Å^2