2-bromo-5-hydroxybenzoic acid

• ChemBase ID: 287789
• Molecular Formular: C7H5BrO3
• Molecular Mass: 217.0168
• Monoisotopic Mass: 215.94220602
• SMILES: O=C(O)c1cc(O)ccc1Br
• Canonical SMILES: Oc1ccc(c(c1)C(=O)O)Br
• InChI: InChI=1S/C7H5BrO3/c8-6-2-1-4(9)3-5(6)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: HTCSAMJZDHWTKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-5-hydroxybenzoic acid
• IUPAC Traditional name: 2-bromo-5-hydroxybenzoic acid
• Synonyms: 2-Bromo-5-hydroxybenzoic acid

Database IDs

• CAS Number: 58380-11-3
• PubChem SID: 180673320
• PubChem CID: 12249435

CALCULATED PROPERTIES

• Acid pKa: 3.0198066
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.3485718
• LogD (pH = 7.4): -1.3841032
• Log P: 2.096016
• Molar Refractivity: 42.9179 cm^3
• Polarizability: 16.312284 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%