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

• ChemBase ID: 267913
• Molecular Formular: C11H11F3O3
• Molecular Mass: 248.1984496
• Monoisotopic Mass: 248.06602887
• SMILES: C(COc1c(cc(C=O)cc1)OCC)(F)(F)F
• Canonical SMILES: CCOc1cc(C=O)ccc1OCC(F)(F)F
• InChI: InChI=1S/C11H11F3O3/c1-2-16-10-5-8(6-15)3-4-9(10)17-7-11(12,13)14/h3-6H,2,7H2,1H3
• InChIKey: GMZDKLDKQCRPFT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09932269
• PubChem SID: 164323823
• PubChem CID: 24693830

CALCULATED PROPERTIES

• Acid pKa: 19.856316
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.6823099
• LogD (pH = 7.4): 2.6823099
• Log P: 2.6823099
• Molar Refractivity: 55.7671 cm^3
• Polarizability: 20.389963 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 38 - 40°C
• Hydrophobicity(logP): 2.772

Product Information

• Purity: 95%