2-(2,3,4-trifluorophenyl)acetaldehyde

• ChemBase ID: 811813
• Molecular Formular: C8H5F3O
• Molecular Mass: 174.1199096
• Monoisotopic Mass: 174.02924944
• SMILES: C(C=O)c1c(c(c(cc1)F)F)F
• Canonical SMILES: O=CCc1ccc(c(c1F)F)F
• InChI: InChI=1S/C8H5F3O/c9-6-2-1-5(3-4-12)7(10)8(6)11/h1-2,4H,3H2
• InChIKey: GSUZNVDPQFSOFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,3,4-trifluorophenyl)acetaldehyde
• IUPAC Traditional name: 2-(2,3,4-trifluorophenyl)acetaldehyde
• Synonyms: 2,3,4-TRIFLUOROBENZENEYL ACETALDEHYDE

Database IDs

• CAS Number: 887586-11-0

CALCULATED PROPERTIES

• Acid pKa: 12.090886
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8804835
• LogD (pH = 7.4): 1.8804748
• Log P: 1.8804836
• Molar Refractivity: 37.0894 cm^3
• Polarizability: 13.387138 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%