2-bromo-4-hydroxy-5-methoxybenzaldehyde

• ChemBase ID: 26109
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1(c(cc(c(c1)OC)O)Br)C=O
• Canonical SMILES: COc1cc(C=O)c(cc1O)Br
• InChI: InChI=1S/C8H7BrO3/c1-12-8-2-5(4-10)6(9)3-7(8)11/h2-4,11H,1H3
• InChIKey: FVNRNBGSHCWQPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-4-hydroxy-5-methoxybenzaldehyde
• IUPAC Traditional name: 2-bromo-4-hydroxy-5-methoxybenzaldehyde
• Synonyms: 2-Bromo-4-hydroxy-5-methoxybenzaldehyde

Database IDs

• CAS Number: 60632-40-8
• MDL Number: MFCD01119128
• PubChem SID: 160989416
• PubChem CID: 43376

CALCULATED PROPERTIES

• Acid pKa: 7.2045264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9848387
• LogD (pH = 7.4): 1.5888369
• Log P: 1.9932642
• Molar Refractivity: 48.7089 cm^3
• Polarizability: 18.319496 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 2.221

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%