4-bromo-3-hydroxybenzoic acid

• ChemBase ID: 69269
• Molecular Formular: C7H5BrO3
• Molecular Mass: 217.0168
• Monoisotopic Mass: 215.94220602
• SMILES: C(=O)(c1cc(c(cc1)Br)O)O
• Canonical SMILES: OC(=O)c1ccc(c(c1)O)Br
• InChI: InChI=1S/C7H5BrO3/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,9H,(H,10,11)
• InChIKey: PAJSESFUWIYFNF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-hydroxybenzoic acid
• IUPAC Traditional name: 4-bromo-3-hydroxybenzoic acid
• Synonyms: 4-Bromo-3-hydroxybenzoic acid; 4-Bromo-3-hydroxybenzoic acid 98%

Database IDs

• CAS Number: 14348-38-0
• MDL Number: MFCD08056371
• PubChem SID: 162034996
• PubChem CID: 6420973

CALCULATED PROPERTIES

• Acid pKa: 3.8117244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.40429565
• LogD (pH = 7.4): -1.2262259
• Log P: 2.096016
• Molar Refractivity: 42.9179 cm^3
• Polarizability: 16.316198 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C; 225-227°C
• Hydrophobicity(logP): 2.273

Safety Information

• Storage Warning: IRRITANT; Irritant/Light Sensitive/Store under Argon/Keep Cold
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%