4-[(4-bromophenyl)methoxy]-3-methoxybenzaldehyde

• ChemBase ID: 26066
• Molecular Formular: C15H13BrO3
• Molecular Mass: 321.16592
• Monoisotopic Mass: 320.00480628
• SMILES: c1(c(OCc2ccc(Br)cc2)ccc(c1)C=O)OC
• Canonical SMILES: COc1cc(C=O)ccc1OCc1ccc(cc1)Br
• InChI: InChI=1S/C15H13BrO3/c1-18-15-8-12(9-17)4-7-14(15)19-10-11-2-5-13(16)6-3-11/h2-9H,10H2,1H3
• InChIKey: JXNATVTYSLOUDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(4-bromophenyl)methoxy]-3-methoxybenzaldehyde
• IUPAC Traditional name: 4-[(4-bromophenyl)methoxy]-3-methoxybenzaldehyde
• Synonyms: 4-[(4-bromophenyl)methoxy]-3-methoxybenzaldehyde; 4-[(4-Bromobenzyl)oxy]-3-methoxybenzaldehyde

Database IDs

• CAS Number: 352455-48-2
• MDL Number: MFCD01590272
• PubChem SID: 160989373
• PubChem CID: 735452

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: 29.609634 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 4.081

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%