2-(2,5-difluorophenyl)-2-oxoacetaldehyde

• ChemBase ID: 242507
• Molecular Formular: C8H4F2O2
• Molecular Mass: 170.1129664
• Monoisotopic Mass: 170.01793581
• SMILES: c1(C(=O)C=O)c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(cc1C(=O)C=O)F
• InChI: InChI=1S/C8H4F2O2/c9-5-1-2-7(10)6(3-5)8(12)4-11/h1-4H
• InChIKey: WJQGHDLTUZLKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-difluorophenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(2,5-difluorophenyl)-2-oxoacetaldehyde
• Synonyms: 2-(2,5-difluorophenyl)-2-oxoacetaldehyde

Database IDs

• MDL Number: MFCD22566058
• PubChem SID: 164298417
• PubChem CID: 2783258

CALCULATED PROPERTIES

• Acid pKa: 13.254464
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9059678
• LogD (pH = 7.4): 1.9059675
• Log P: 1.9059678
• Molar Refractivity: 37.7499 cm^3
• Polarizability: 13.694415 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.435

Product Information

• Purity: 95%