2-oxo-2-[4-(trifluoromethoxy)phenyl]acetaldehyde

• ChemBase ID: 815359
• Molecular Formular: C9H5F3O3
• Molecular Mass: 218.1294096
• Monoisotopic Mass: 218.01907868
• SMILES: C(=O)(C=O)c1ccc(cc1)OC(F)(F)F
• Canonical SMILES: O=CC(=O)c1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C9H5F3O3/c10-9(11,12)15-7-3-1-6(2-4-7)8(14)5-13/h1-5H
• InChIKey: BSHOHADAQXVHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-[4-(trifluoromethoxy)phenyl]acetaldehyde
• IUPAC Traditional name: 2-oxo-2-[4-(trifluoromethoxy)phenyl]acetaldehyde
• Synonyms: 2-oxo-2-(4-(trifluoromethoxy)phenyl)acetaldehyde

Database IDs

• CAS Number: 1060812-64-7

CALCULATED PROPERTIES

• Acid pKa: 14.395923
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.0516756
• LogD (pH = 7.4): 3.0516756
• Log P: 3.0516756
• Molar Refractivity: 40.3874 cm^3
• Polarizability: 16.24864 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%