4-bromo-3-methoxybenzaldehyde

• ChemBase ID: 288850
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: COc1c(Br)ccc(C=O)c1
• Canonical SMILES: COc1cc(C=O)ccc1Br
• InChI: InChI=1S/C8H7BrO2/c1-11-8-4-6(5-10)2-3-7(8)9/h2-5H,1H3
• InChIKey: HKLCOMKRVBQSHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-bromo-3-methoxybenzaldehyde
• Synonyms: 4-Bromo-3-methoxybenzaldehyde

Database IDs

• CAS Number: 43192-34-3
• MDL Number: MFCD11846303
• PubChem SID: 180674381
• PubChem CID: 12187207

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2968295
• LogD (pH = 7.4): 2.2968295
• Log P: 2.2968295
• Molar Refractivity: 46.728 cm^3
• Polarizability: 17.622412 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%