3-bromo-2-hydroxy-5-methoxybenzaldehyde

• ChemBase ID: 42627
• Molecular Formular: C8H7BrO3
• Molecular Mass: 231.04338
• Monoisotopic Mass: 229.95785608
• SMILES: c1(c(c(cc(c1)OC)Br)O)C=O
• Canonical SMILES: COc1cc(C=O)c(c(c1)Br)O
• InChI: InChI=1S/C8H7BrO3/c1-12-6-2-5(4-10)8(11)7(9)3-6/h2-4,11H,1H3
• InChIKey: BSLKYCQDKAAGGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-2-hydroxy-5-methoxybenzaldehyde
• IUPAC Traditional name: 3-bromo-2-hydroxy-5-methoxybenzaldehyde
• Synonyms: 3-Bromo-2-hydroxy-5-methoxybenzenecarbaldehyde; 3-bromo-2-hydroxy-5-methoxybenzaldehyde

Database IDs

• CAS Number: 50343-02-7
• MDL Number: MFCD00091938
• PubChem SID: 162047390
• PubChem CID: 735818

CALCULATED PROPERTIES

• Molar Refractivity: 48.7089 cm^3
• Polarizability: 18.324041 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 7.488231
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6388588
• LogD (pH = 7.4): 2.3868136
• Log P: 2.6432643

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C
• Hydrophobicity(logP): 2.561

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%