2-bromo-6-hydroxybenzoic acid

• ChemBase ID: 78124
• Molecular Formular: C7H5BrO3
• Molecular Mass: 217.0168
• Monoisotopic Mass: 215.94220602
• SMILES: O=C(c1c(cccc1O)Br)O
• Canonical SMILES: OC(=O)c1c(O)cccc1Br
• InChI: InChI=1S/C7H5BrO3/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: LSIRNJUVADUUAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-6-hydroxybenzoic acid
• IUPAC Traditional name: 5-bromosalicylic acid
• Synonyms: 6-Bromosalicylic acid; 3-Bromo-2-carboxyphenol; 2-Bromo-6-hydroxybenzoic acid 98%

Database IDs

• CAS Number: 38876-70-9
• MDL Number: MFCD13193059
• PubChem SID: 162042945
• PubChem CID: 12110114

CALCULATED PROPERTIES

• Acid pKa: 1.9616508
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.48696503
• LogD (pH = 7.4): -0.7781305
• Log P: 2.746016
• Molar Refractivity: 42.9179 cm^3
• Polarizability: 16.314468 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159-161°C

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive