3-bromo-2-hydroxybenzoic acid

• ChemBase ID: 67077
• Molecular Formular: C7H5BrO3
• Molecular Mass: 217.0168
• Monoisotopic Mass: 215.94220602
• SMILES: C(=O)(c1c(c(ccc1)Br)O)O
• Canonical SMILES: OC(=O)c1cccc(c1O)Br
• InChI: InChI=1S/C7H5BrO3/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,9H,(H,10,11)
• InChIKey: BHPSQWRVKOPSOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-hydroxybenzoic acid
• IUPAC Traditional name: 3-bromo-2-hydroxybenzoic acid
• Synonyms: 3-Bromosalicylic acid; 3-Bromo-2-hydroxybenzoic acid

Database IDs

• CAS Number: 3883-95-2
• MDL Number: MFCD03265705
• PubChem SID: 162032813
• PubChem CID: 520927

CALCULATED PROPERTIES

• Acid pKa: 2.6466079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.024900801
• LogD (pH = 7.4): -0.75841033
• Log P: 2.746016
• Molar Refractivity: 42.9179 cm^3
• Polarizability: 16.318285 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.903

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%