4-chloro-3-(2-chloroacetamido)benzoic acid

• ChemBase ID: 233493
• Molecular Formular: C9H7Cl2NO3
• Molecular Mass: 248.06278
• Monoisotopic Mass: 246.98029845
• SMILES: c1(NC(=O)CCl)cc(C(=O)O)ccc1Cl
• Canonical SMILES: OC(=O)c1cc(NC(=O)CCl)c(cc1)Cl
• InChI: InChI=1S/C9H7Cl2NO3/c10-4-8(13)12-7-3-5(9(14)15)1-2-6(7)11/h1-3H,4H2,(H,12,13)(H,14,15)
• InChIKey: CQNMKYGPZOUVJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05263201
• PubChem SID: 164289403
• PubChem CID: 2113385

CALCULATED PROPERTIES

• Acid pKa: 3.9424365
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.44510743
• LogD (pH = 7.4): -1.1812295
• Log P: 2.0099275
• Molar Refractivity: 57.7352 cm^3
• Polarizability: 21.449991 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.794

Product Information

• Purity: 95%