4-(benzyloxy)-3-bromo-5-methoxybenzaldehyde

• ChemBase ID: 28205
• Molecular Formular: C15H13BrO3
• Molecular Mass: 321.16592
• Monoisotopic Mass: 320.00480628
• SMILES: c1(c(cc(cc1OC)C=O)Br)OCc1ccccc1
• Canonical SMILES: O=Cc1cc(Br)c(c(c1)OC)OCc1ccccc1
• InChI: InChI=1S/C15H13BrO3/c1-18-14-8-12(9-17)7-13(16)15(14)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: LHBCOPLQBMQCAF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(benzyloxy)-3-bromo-5-methoxybenzaldehyde
• IUPAC Traditional name: 4-(benzyloxy)-3-bromo-5-methoxybenzaldehyde
• Synonyms: 4-(Benzyloxy)-3-bromo-5-methoxybenzaldehyde; 4-Benzyloxy-3-bromo-5-methoxy-benzaldehyde

Database IDs

• CAS Number: 2556-04-9
• MDL Number: MFCD01119124
• PubChem SID: 160991512
• PubChem CID: 674664

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8636315
• LogD (pH = 7.4): 3.8636315
• Log P: 3.8636315
• Molar Refractivity: 77.8038 cm^3
• Polarizability: 29.617691 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50°C
• Hydrophobicity(logP): 3.867

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%