3-chloro-2,6-dihydroxybenzoic acid

• ChemBase ID: 164203
• Molecular Formular: C7H5ClO4
• Molecular Mass: 188.5652
• Monoisotopic Mass: 187.98763632
• SMILES: c1(ccc(c(c1O)C(=O)O)O)Cl
• Canonical SMILES: OC(=O)c1c(O)ccc(c1O)Cl
• InChI: InChI=1S/C7H5ClO4/c8-3-1-2-4(9)5(6(3)10)7(11)12/h1-2,9-10H,(H,11,12)
• InChIKey: DSGFVWJTKIEIDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2,6-dihydroxybenzoic acid
• IUPAC Traditional name: 3-chloro-2,6-dihydroxybenzoic acid
• Synonyms: 3-Chloro-γ-resorcylic Acid; 2,6-Dihydroxy-3-chlorobenzoic Acid; 3-Chloro-2,6-dihydroxybenzoic Acid

Database IDs

• CAS Number: 26754-77-8
• PubChem SID: 162258338
• PubChem CID: 3653117

CALCULATED PROPERTIES

• Acid pKa: 1.3173777
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5145944
• LogD (pH = 7.4): -0.6007236
• Log P: 2.9277427
• Molar Refractivity: 42.0808 cm^3
• Polarizability: 15.952616 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: White Solid
• Melting Point: 189-193°C

Safety Information

• Storage Condition: -20°C Freezer