2-(3,4-difluorophenyl)-2-oxoacetaldehyde

• ChemBase ID: 241623
• Molecular Formular: C8H4F2O2
• Molecular Mass: 170.1129664
• Monoisotopic Mass: 170.01793581
• SMILES: c1(cc(c(cc1)F)F)C(=O)C=O
• Canonical SMILES: O=CC(=O)c1ccc(c(c1)F)F
• InChI: InChI=1S/C8H4F2O2/c9-6-2-1-5(3-7(6)10)8(12)4-11/h1-4H
• InChIKey: VZRYIZGMQICGSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-difluorophenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(3,4-difluorophenyl)-2-oxoacetaldehyde
• Synonyms: 2-(3,4-difluorophenyl)-2-oxoacetaldehyde

Database IDs

• MDL Number: MFCD01733155
• PubChem SID: 164297533
• PubChem CID: 2782290

CALCULATED PROPERTIES

• Acid pKa: 14.15749
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9059678
• LogD (pH = 7.4): 1.9059678
• Log P: 1.9059678
• Molar Refractivity: 37.7499 cm^3
• Polarizability: 13.690095 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.505

Product Information

• Purity: 95%