2-bromo-3,6-dihydroxybenzaldehyde

• ChemBase ID: 50953
• Molecular Formular: C7H5BrO3
• Molecular Mass: 217.0168
• Monoisotopic Mass: 215.94220602
• SMILES: c1(c(c(ccc1O)O)Br)C=O
• Canonical SMILES: O=Cc1c(O)ccc(c1Br)O
• InChI: InChI=1S/C7H5BrO3/c8-7-4(3-9)5(10)1-2-6(7)11/h1-3,10-11H
• InChIKey: QYNSPAPDKFXPMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3,6-dihydroxybenzaldehyde
• IUPAC Traditional name: 2-bromo-3,6-dihydroxybenzaldehyde
• Synonyms: 2-Bromo-3,6-dihydroxybenzenecarbaldehyde

Database IDs

• CAS Number: 241127-72-0
• MDL Number: MFCD14584781
• PubChem SID: 162055716
• PubChem CID: 15605970

CALCULATED PROPERTIES

• Acid pKa: 7.9090495
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.4956915
• LogD (pH = 7.4): 2.3806486
• Log P: 2.4973702
• Molar Refractivity: 44.2266 cm^3
• Polarizability: 16.471556 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 138 °C; 137-138°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%