4-{[3-(trifluoromethyl)phenyl]methoxy}benzaldehyde

• ChemBase ID: 26060
• Molecular Formular: C15H11F3O2
• Molecular Mass: 280.2418496
• Monoisotopic Mass: 280.07111425
• SMILES: C(c1cc(COc2ccc(C=O)cc2)ccc1)(F)(F)F
• Canonical SMILES: O=Cc1ccc(cc1)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C15H11F3O2/c16-15(17,18)13-3-1-2-12(8-13)10-20-14-6-4-11(9-19)5-7-14/h1-9H,10H2
• InChIKey: HKIMSLVODPOIOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(trifluoromethyl)phenyl]methoxy}benzaldehyde
• IUPAC Traditional name: 4-{[3-(trifluoromethyl)phenyl]methoxy}benzaldehyde
• Synonyms: 4-{[3-(Trifluoromethyl)benzyl]oxy}benzaldehyde

Database IDs

• CAS Number: 70627-18-8
• MDL Number: MFCD03422467
• PubChem SID: 160989367
• PubChem CID: 1473052

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: 25.381952 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