5-bromo-2-{[3-(trifluoromethyl)phenyl]methoxy}benzaldehyde

• ChemBase ID: 25985
• Molecular Formular: C15H10BrF3O2
• Molecular Mass: 359.1379096
• Monoisotopic Mass: 357.98162622
• SMILES: C(c1cc(COc2c(cc(cc2)Br)C=O)ccc1)(F)(F)F
• Canonical SMILES: O=Cc1cc(Br)ccc1OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H10BrF3O2/c16-13-4-5-14(11(7-13)8-20)21-9-10-2-1-3-12(6-10)15(17,18)19/h1-8H,9H2
• InChIKey: KPOACOWTGIHXFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-{[3-(trifluoromethyl)phenyl]methoxy}benzaldehyde
• IUPAC Traditional name: 5-bromo-2-{[3-(trifluoromethyl)phenyl]methoxy}benzaldehyde
• Synonyms: 5-Bromo-2-{[3-(trifluoromethyl)benzyl]-oxy}benzaldehyde

Database IDs

• MDL Number: MFCD03422420
• PubChem SID: 160989292
• PubChem CID: 4469355

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8991513
• LogD (pH = 7.4): 4.8991513
• Log P: 4.8991513
• Molar Refractivity: 77.3143 cm^3
• Polarizability: 28.3978 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false