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

• ChemBase ID: 231376
• Molecular Formular: C9H7Cl2NO3
• Molecular Mass: 248.06278
• Monoisotopic Mass: 246.98029845
• SMILES: c1(c(NC(=O)CCl)cc(cc1)Cl)C(=O)O
• Canonical SMILES: ClCC(=O)Nc1cc(Cl)ccc1C(=O)O
• InChI: InChI=1S/C9H7Cl2NO3/c10-4-8(13)12-7-3-5(11)1-2-6(7)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
• InChIKey: MQBUFMHSXZTGPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(2-chloroacetamido)benzoic acid
• IUPAC Traditional name: 4-chloro-2-(2-chloroacetamido)benzoic acid
• Synonyms: 4-Chloro-2-(2-chloro-acetylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03980979
• PubChem SID: 164287286
• PubChem CID: 2363688

CALCULATED PROPERTIES

• Acid pKa: 3.555403
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7215759
• LogD (pH = 7.4): -0.6981607
• Log P: 2.6599276
• Molar Refractivity: 57.7352 cm^3
• Polarizability: 21.440966 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 152 - 154°C
• Hydrophobicity(logP): 3.274

Product Information

• Purity: 95%