4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]benzaldehyde

• ChemBase ID: 33749
• Molecular Formular: C11H11F3O3
• Molecular Mass: 248.1984496
• Monoisotopic Mass: 248.06602887
• SMILES: C(F)(F)(F)COCc1c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1COCC(F)(F)F)C=O
• InChI: InChI=1S/C11H11F3O3/c1-16-10-3-2-8(5-15)4-9(10)6-17-7-11(12,13)14/h2-5H,6-7H2,1H3
• InChIKey: SNPAURZFFYMZOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]benzaldehyde
• IUPAC Traditional name: 4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]benzaldehyde
• Synonyms: 4-methoxy-3-[(2,2,2-trifluoroethoxy)methyl]benzaldehyde; 4-Methoxy-3-[(2,2,2-trifluoroethoxy)methyl]-benzaldehyde

Database IDs

• MDL Number: MFCD01114959
• PubChem SID: 160997056
• PubChem CID: 7021619

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.35895
• LogD (pH = 7.4): 2.35895
• Log P: 2.35895
• Molar Refractivity: 56.1224 cm^3
• Polarizability: 20.397907 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.23

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%