5-(benzyloxy)-2-bromo-4-methoxybenzaldehyde

• ChemBase ID: 294138
• Molecular Formular: C15H13BrO3
• Molecular Mass: 321.16592
• Monoisotopic Mass: 320.00480628
• SMILES: O=Cc1cc(OCc2ccccc2)c(OC)cc1Br
• Canonical SMILES: COc1cc(Br)c(cc1OCc1ccccc1)C=O
• InChI: InChI=1S/C15H13BrO3/c1-18-14-8-13(16)12(9-17)7-15(14)19-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
• InChIKey: RUBXMEDWBCBLEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(benzyloxy)-2-bromo-4-methoxybenzaldehyde
• IUPAC Traditional name: 5-(benzyloxy)-2-bromo-4-methoxybenzaldehyde
• Synonyms: 5-Benzyloxy-2-bromo-4-methoxybenzaldehyde; 2-BROMO-4-METHOXY-5-(BENZYLOXY)BENZALDEHYDE

Database IDs

• CAS Number: 6451-86-1
• PubChem SID: 180679669
• PubChem CID: 10903319

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: 29.612894 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%