3,5-dichloro-2-(2-chloroacetamido)benzoic acid

• ChemBase ID: 231440
• Molecular Formular: C9H6Cl3NO3
• Molecular Mass: 282.50784
• Monoisotopic Mass: 280.9413261
• SMILES: c1(c(c(cc(c1)Cl)Cl)NC(=O)CCl)C(=O)O
• Canonical SMILES: ClCC(=O)Nc1c(Cl)cc(cc1C(=O)O)Cl
• InChI: InChI=1S/C9H6Cl3NO3/c10-3-7(14)13-8-5(9(15)16)1-4(11)2-6(8)12/h1-2H,3H2,(H,13,14)(H,15,16)
• InChIKey: XQEXUNLSFWPBMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dichloro-2-(2-chloroacetamido)benzoic acid
• IUPAC Traditional name: 3,5-dichloro-2-(2-chloroacetamido)benzoic acid
• Synonyms: 3,5-Dichloro-2-(2-chloro-acetylamino)-benzoic acid

Database IDs

• MDL Number: MFCD03984461
• PubChem SID: 164287350
• PubChem CID: 2369651

CALCULATED PROPERTIES

• Acid pKa: 3.2055278
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9918732
• LogD (pH = 7.4): -0.18050079
• Log P: 3.2639723
• Molar Refractivity: 62.54 cm^3
• Polarizability: 23.427088 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112 - 113°C
• Hydrophobicity(logP): 3.179

Product Information

• Purity: 95%