4-(3,4-dichlorobenzamido)-2-hydroxybenzoic acid

• ChemBase ID: 256658
• Molecular Formular: C14H9Cl2NO4
• Molecular Mass: 326.13156
• Monoisotopic Mass: 324.99086313
• SMILES: c1(c(cc(NC(=O)c2cc(c(cc2)Cl)Cl)cc1)O)C(=O)O
• Canonical SMILES: O=C(c1ccc(c(c1)Cl)Cl)Nc1ccc(c(c1)O)C(=O)O
• InChI: InChI=1S/C14H9Cl2NO4/c15-10-4-1-7(5-11(10)16)13(19)17-8-2-3-9(14(20)21)12(18)6-8/h1-6,18H,(H,17,19)(H,20,21)
• InChIKey: XNBHUADALNBFGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-dichlorobenzamido)-2-hydroxybenzoic acid
• IUPAC Traditional name: 4-(3,4-dichlorobenzamido)-2-hydroxybenzoic acid
• Synonyms: 4-[(3,4-dichlorobenzoyl)amino]-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD07630656
• PubChem SID: 164312568
• PubChem CID: 16777083

CALCULATED PROPERTIES

• Acid pKa: 2.8698728
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6976645
• LogD (pH = 7.4): 0.78907144
• Log P: 4.2772374
• Molar Refractivity: 80.4382 cm^3
• Polarizability: 29.786276 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 272 - 274°C
• Hydrophobicity(logP): 4.025

Product Information

• Purity: 95%