5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]benzaldehyde

• ChemBase ID: 25982
• Molecular Formular: C14H9BrClFO2
• Molecular Mass: 343.5754632
• Monoisotopic Mass: 341.94584743
• SMILES: c1(c(OCc2c(cc(cc2)F)Cl)ccc(c1)Br)C=O
• Canonical SMILES: O=Cc1cc(Br)ccc1OCc1ccc(cc1Cl)F
• InChI: InChI=1S/C14H9BrClFO2/c15-11-2-4-14(10(5-11)7-18)19-8-9-1-3-12(17)6-13(9)16/h1-7H,8H2
• InChIKey: QGQNZBLTCQZGKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]benzaldehyde
• IUPAC Traditional name: 5-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]benzaldehyde
• Synonyms: 5-Bromo-2-[(2-chloro-4-fluorobenzyl)oxy]-benzaldehyde

Database IDs

• MDL Number: MFCD03422418
• PubChem SID: 160989289
• PubChem CID: 4511381

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7680492
• LogD (pH = 7.4): 4.7680492
• Log P: 4.7680492
• Molar Refractivity: 76.3618 cm^3
• Polarizability: 28.808731 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