5-bromo-2-[(3-chlorophenyl)methoxy]benzaldehyde

• ChemBase ID: 25979
• Molecular Formular: C14H10BrClO2
• Molecular Mass: 325.585
• Monoisotopic Mass: 323.95526924
• SMILES: c1(c(OCc2cc(Cl)ccc2)ccc(c1)Br)C=O
• Canonical SMILES: O=Cc1cc(Br)ccc1OCc1cccc(c1)Cl
• InChI: InChI=1S/C14H10BrClO2/c15-12-4-5-14(11(7-12)8-17)18-9-10-2-1-3-13(16)6-10/h1-8H,9H2
• InChIKey: ROBRZEPVGIQZMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(3-chlorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 5-bromo-2-[(3-chlorophenyl)methoxy]benzaldehyde
• Synonyms: 5-bromo-2-[(3-chlorophenyl)methoxy]benzaldehyde; 5-Bromo-2-[(3-chlorobenzyl)oxy]benzaldehyde

Database IDs

• MDL Number: MFCD03422417
• PubChem SID: 160989286
• PubChem CID: 893005

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: 28.996538 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.16

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%