3-bromo-4,5-dihydroxybenzaldehyde

• ChemBase ID: 51880
• Molecular Formular: C7H5BrO3
• Molecular Mass: 217.0168
• Monoisotopic Mass: 215.94220602
• SMILES: c1(c(cc(cc1O)C=O)Br)O
• Canonical SMILES: O=Cc1cc(O)c(c(c1)Br)O
• InChI: InChI=1S/C7H5BrO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1-3,10-11H
• InChIKey: GVSGSHGXUXLQNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-4,5-dihydroxybenzaldehyde
• IUPAC Traditional name: 3-bromo-4,5-dihydroxybenzaldehyde
• Synonyms: 3-Bromo-4,5-dihydroxybenzaldehyde

Database IDs

• CAS Number: 16414-34-9
• MDL Number: MFCD00016608
• PubChem SID: 162056643
• PubChem CID: 85405

CALCULATED PROPERTIES

• Acid pKa: 6.178993
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7655481
• LogD (pH = 7.4): 0.6570519
• Log P: 1.8473701
• Molar Refractivity: 44.2266 cm^3
• Polarizability: 16.468988 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
• Hydrophobicity(logP): 1.759

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%