2-[(4-bromophenyl)methoxy]-5-chlorobenzaldehyde

• ChemBase ID: 26004
• Molecular Formular: C14H10BrClO2
• Molecular Mass: 325.585
• Monoisotopic Mass: 323.95526924
• SMILES: c1(c(OCc2ccc(Br)cc2)ccc(c1)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)ccc1OCc1ccc(cc1)Br
• InChI: InChI=1S/C14H10BrClO2/c15-12-3-1-10(2-4-12)9-18-14-6-5-13(16)7-11(14)8-17/h1-8H,9H2
• InChIKey: ZENAYAFFTGEHLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-bromophenyl)methoxy]-5-chlorobenzaldehyde
• IUPAC Traditional name: 2-[(4-bromophenyl)methoxy]-5-chlorobenzaldehyde
• Synonyms: 2-[(4-Bromobenzyl)oxy]-5-chlorobenzaldehyde

Database IDs

• MDL Number: MFCD03422437
• PubChem SID: 160989311
• PubChem CID: 891956

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.625347
• LogD (pH = 7.4): 4.625347
• Log P: 4.625347
• Molar Refractivity: 76.1454 cm^3
• Polarizability: 28.993336 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false