4-chloro-3,5-dihydroxybenzoic acid

• ChemBase ID: 72003
• Molecular Formular: C7H5ClO4
• Molecular Mass: 188.5652
• Monoisotopic Mass: 187.98763632
• SMILES: c1c(c(c(cc1C(=O)O)O)Cl)O
• Canonical SMILES: OC(=O)c1cc(O)c(c(c1)O)Cl
• InChI: InChI=1S/C7H5ClO4/c8-6-4(9)1-3(7(11)12)2-5(6)10/h1-2,9-10H,(H,11,12)
• InChIKey: SQVGSLMYJNTJQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3,5-dihydroxybenzoic acid
• IUPAC Traditional name: 4-chloro-3,5-dihydroxybenzoic acid
• Synonyms: 4-Chloro-3,5-dihydroxybenzoic acid

Database IDs

• PubChem SID: 162104030
• PubChem CID: 3025235

CALCULATED PROPERTIES

• Acid pKa: 3.6863763
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.186193
• LogD (pH = 7.4): -1.8229777
• Log P: 1.6277428
• Molar Refractivity: 42.0808 cm^3
• Polarizability: 15.974062 Å^3
• Polar Surface Area: 77.76 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT