3-bromo-5-methoxybenzaldehyde

• ChemBase ID: 88366
• Molecular Formular: C8H7BrO2
• Molecular Mass: 215.04398
• Monoisotopic Mass: 213.96294146
• SMILES: O=Cc1cc(cc(c1)OC)Br
• Canonical SMILES: COc1cc(C=O)cc(c1)Br
• InChI: InChI=1S/C8H7BrO2/c1-11-8-3-6(5-10)2-7(9)4-8/h2-5H,1H3
• InChIKey: GCXBEEKTPWZHJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-methoxybenzaldehyde
• IUPAC Traditional name: 3-bromo-5-methoxybenzaldehyde
• Synonyms: 3-Bromo-5-formylanisole; 5-Bromo-m-anisaldehyde; 3-Bromo-5-methoxybenzaldehyde

Database IDs

• CAS Number: 262450-65-7
• MDL Number: MFCD06797975
• PubChem SID: 162075326
• PubChem CID: 10608698

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: 17.615837 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 68-72°C

Safety Information

• Storage Warning: Irritant/Light Sensitive/Store under Argon