3,4-dichloro-2-hydroxybenzoic acid

• ChemBase ID: 271680
• Molecular Formular: C7H4Cl2O3
• Molecular Mass: 207.01086
• Monoisotopic Mass: 205.95374935
• SMILES: c1(c(c(c(cc1)Cl)Cl)O)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1O)Cl)Cl
• InChI: InChI=1S/C7H4Cl2O3/c8-4-2-1-3(7(11)12)6(10)5(4)9/h1-2,10H,(H,11,12)
• InChIKey: YDOVRFJDZXIYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-dichloro-2-hydroxybenzoic acid
• IUPAC Traditional name: 3,4-dichloro-2-hydroxybenzoic acid
• Synonyms: 3,4-dichloro-2-hydroxybenzoic acid

Database IDs

• MDL Number: MFCD11203614
• PubChem SID: 164327590
• PubChem CID: 29078103

CALCULATED PROPERTIES

• Acid pKa: 2.644878
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.41298524
• LogD (pH = 7.4): -0.322595
• Log P: 3.1853528
• Molar Refractivity: 44.9047 cm^3
• Polarizability: 17.272966 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 3.343

Product Information

• Purity: 95%