2-[(2-bromophenyl)methoxy]-3-methoxybenzaldehyde

• ChemBase ID: 28223
• Molecular Formular: C15H13BrO3
• Molecular Mass: 321.16592
• Monoisotopic Mass: 320.00480628
• SMILES: c1(OCc2c(Br)cccc2)c(C=O)cccc1OC
• Canonical SMILES: COc1cccc(c1OCc1ccccc1Br)C=O
• InChI: InChI=1S/C15H13BrO3/c1-18-14-8-4-6-11(9-17)15(14)19-10-12-5-2-3-7-13(12)16/h2-9H,10H2,1H3
• InChIKey: ZZHQDZRPCHPVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-bromophenyl)methoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 2-[(2-bromophenyl)methoxy]-3-methoxybenzaldehyde
• Synonyms: 2-[(2-Bromobenzyl)oxy]-3-methoxybenzaldehyde

Database IDs

• MDL Number: MFCD06616751
• PubChem SID: 160991530
• PubChem CID: 1253349

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: 29.612951 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false