2,4-dibromo-5-hydroxybenzoic acid

• ChemBase ID: 289885
• Molecular Formular: C7H4Br2O3
• Molecular Mass: 295.91286
• Monoisotopic Mass: 293.85271799
• SMILES: O=C(O)c1cc(O)c(Br)cc1Br
• Canonical SMILES: OC(=O)c1cc(O)c(cc1Br)Br
• InChI: InChI=1S/C7H4Br2O3/c8-4-2-5(9)6(10)1-3(4)7(11)12/h1-2,10H,(H,11,12)
• InChIKey: ZWIBWIKYYVVCLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dibromo-5-hydroxybenzoic acid
• IUPAC Traditional name: 2,4-dibromo-5-hydroxybenzoic acid
• Synonyms: 2,4-Dibromo-5-hydroxybenzoic acid

Database IDs

• CAS Number: 14348-39-1
• PubChem SID: 180675416
• PubChem CID: 53440710

CALCULATED PROPERTIES

• Acid pKa: 2.9861531
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.38731614
• LogD (pH = 7.4): -0.7682091
• Log P: 2.8647687
• Molar Refractivity: 50.5407 cm^3
• Polarizability: 19.484682 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%