3-methoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde

• ChemBase ID: 260806
• Molecular Formular: C10H9F3O3
• Molecular Mass: 234.1718696
• Monoisotopic Mass: 234.05037881
• SMILES: C(COc1c(cc(C=O)cc1)OC)(F)(F)F
• Canonical SMILES: COc1cc(C=O)ccc1OCC(F)(F)F
• InChI: InChI=1S/C10H9F3O3/c1-15-9-4-7(5-14)2-3-8(9)16-6-10(11,12)13/h2-5H,6H2,1H3
• InChIKey: SICBRZYTULOVSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
• IUPAC Traditional name: 3-methoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde
• Synonyms: 3-methoxy-4-(2,2,2-trifluoroethoxy)benzaldehyde

Database IDs

• MDL Number: MFCD08558309
• PubChem SID: 164316716
• PubChem CID: 12647499

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 19.856316
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.325502
• LogD (pH = 7.4): 2.325502
• Log P: 2.325502
• Molar Refractivity: 51.0185 cm^3
• Polarizability: 18.59957 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 5

PROPERTIES

Physical Property

• Melting Point: 66 - 68°C
• Hydrophobicity(logP): 2.738

Product Information

• Purity: 95%