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

• ChemBase ID: 251872
• Molecular Formular: C9H7Cl2NO3
• Molecular Mass: 248.06278
• Monoisotopic Mass: 246.98029845
• SMILES: c1(c(NC(=O)CCl)ccc(c1)Cl)C(=O)O
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1C(=O)O)Cl
• InChI: InChI=1S/C9H7Cl2NO3/c10-4-8(13)12-7-2-1-5(11)3-6(7)9(14)15/h1-3H,4H2,(H,12,13)(H,14,15)
• InChIKey: SMIHPRXPZTUBDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 14422-50-5
• MDL Number: MFCD00157380
• PubChem SID: 164307782
• PubChem CID: 4179825

CALCULATED PROPERTIES

• Molar Refractivity: 57.7352 cm^3
• Polarizability: 21.433523 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.3696465
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5433573
• LogD (pH = 7.4): -0.7504626
• Log P: 2.6599276

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.274

Product Information

• Purity: 95%