2,4-dichloro-6-hydroxybenzoic acid

• ChemBase ID: 263664
• Molecular Formular: C7H4Cl2O3
• Molecular Mass: 207.01086
• Monoisotopic Mass: 205.95374935
• SMILES: c1(c(cc(cc1O)Cl)Cl)C(=O)O
• Canonical SMILES: Clc1cc(O)c(c(c1)Cl)C(=O)O
• InChI: InChI=1S/C7H4Cl2O3/c8-3-1-4(9)6(7(11)12)5(10)2-3/h1-2,10H,(H,11,12)
• InChIKey: GHXWAANNBILSEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloro-6-hydroxybenzoic acid
• IUPAC Traditional name: 2,4-dichloro-6-hydroxybenzoic acid
• Synonyms: 2,4-dichloro-6-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD11203640
• PubChem SID: 164319574
• PubChem CID: 13166828

CALCULATED PROPERTIES

• Acid pKa: 1.7889097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.124553226
• LogD (pH = 7.4): -0.34056166
• Log P: 3.1853528
• Molar Refractivity: 44.9047 cm^3
• Polarizability: 17.251244 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 3.193

Product Information

• Purity: 95%