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

• ChemBase ID: 26069
• Molecular Formular: C16H13F3O3
• Molecular Mass: 310.2678296
• Monoisotopic Mass: 310.08167894
• SMILES: c1(cc(COc2c(cc(C=O)cc2)OC)ccc1)C(F)(F)F
• Canonical SMILES: O=Cc1ccc(c(c1)OC)OCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H13F3O3/c1-21-15-8-11(9-20)5-6-14(15)22-10-12-3-2-4-13(7-12)16(17,18)19/h2-9H,10H2,1H3
• InChIKey: CRFMIKVKMCYUNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-{[3-(trifluoromethyl)phenyl]methoxy}benzaldehyde
• Synonyms: 3-methoxy-4-{[3-(trifluoromethyl)benzyl]oxy}benzenecarbaldehyde; 3-Methoxy-4-{[3-(trifluoromethyl)benzyl]oxy}benzenecarboxaldehyde; 3-Methoxy-4-[3-(trifluoromethyl)benzyloxy]benzaldehyde; 3-Methoxy-4-{[3-(trifluoromethyl)benzyl] oxy}benzenecarbaldehyde

Database IDs

• MDL Number: MFCD02255725
• PubChem SID: 160989376
• PubChem CID: 737918

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9727273
• LogD (pH = 7.4): 3.9727273
• Log P: 3.9727273
• Molar Refractivity: 76.1547 cm^3
• Polarizability: 27.94289 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 64 - 65 °C; 64-65°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%