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

• ChemBase ID: 26030
• Molecular Formular: C15H11F3O2
• Molecular Mass: 280.2418496
• Monoisotopic Mass: 280.07111425
• SMILES: C(c1cc(COc2cc(C=O)ccc2)ccc1)(F)(F)F
• Canonical SMILES: O=Cc1cccc(c1)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H11F3O2/c16-15(17,18)13-5-1-4-12(7-13)10-20-14-6-2-3-11(8-14)9-19/h1-9H,10H2
• InChIKey: OXBDHTPFAFXIEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 343604-08-0
• MDL Number: MFCD03422454
• PubChem SID: 160989337
• PubChem CID: 3787854

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1303983
• LogD (pH = 7.4): 4.1303983
• Log P: 4.1303983
• Molar Refractivity: 69.6915 cm^3
• Polarizability: 25.382515 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