2-(2,4-difluorophenyl)-2-oxoacetaldehyde

• ChemBase ID: 813337
• Molecular Formular: C8H4F2O2
• Molecular Mass: 170.1129664
• Monoisotopic Mass: 170.01793581
• SMILES: C(=O)(C=O)c1c(cc(cc1)F)F
• Canonical SMILES: O=CC(=O)c1ccc(cc1F)F
• InChI: InChI=1S/C8H4F2O2/c9-5-1-2-6(7(10)3-5)8(12)4-11/h1-4H
• InChIKey: AZBQYELTMQNVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,4-difluorophenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(2,4-difluorophenyl)-2-oxoacetaldehyde
• Synonyms: 2-(2,4-DIFLUOROPHENYL)-2-OXOACETALDEHYDE

Database IDs

• CAS Number: 79784-36-4

CALCULATED PROPERTIES

• Acid pKa: 13.567428
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9059678
• LogD (pH = 7.4): 1.9059677
• Log P: 1.9059678
• Molar Refractivity: 37.7499 cm^3
• Polarizability: 13.693346 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%