3-bromo-2,5-dihydroxybenzaldehyde

• ChemBase ID: 254961
• Molecular Formular: C7H5BrO3
• Molecular Mass: 217.0168
• Monoisotopic Mass: 215.94220602
• SMILES: c1(c(c(cc(c1)O)Br)O)C=O
• Canonical SMILES: O=Cc1cc(O)cc(c1O)Br
• InChI: InChI=1S/C7H5BrO3/c8-6-2-5(10)1-4(3-9)7(6)11/h1-3,10-11H
• InChIKey: WKZWBCVHXZRSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2,5-dihydroxybenzaldehyde
• IUPAC Traditional name: 3-bromo-2,5-dihydroxybenzaldehyde
• Synonyms: 3-bromo-2,5-dihydroxybenzaldehyde

Database IDs

• MDL Number: MFCD09971371
• PubChem SID: 164310871
• PubChem CID: 15197637

CALCULATED PROPERTIES

• Acid pKa: 7.504242
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4931228
• LogD (pH = 7.4): 2.2475076
• Log P: 2.4973702
• Molar Refractivity: 44.2266 cm^3
• Polarizability: 16.4691 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 145 - 147°C
• Hydrophobicity(logP): 2.059

Product Information

• Purity: 95%