2-(4-fluorophenyl)-2-oxoacetaldehyde

• ChemBase ID: 169165
• Molecular Formular: C8H5FO2
• Molecular Mass: 152.1225032
• Monoisotopic Mass: 152.02735762
• SMILES: c1c(ccc(c1)C(=O)C=O)F
• Canonical SMILES: O=CC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C8H5FO2/c9-7-3-1-6(2-4-7)8(11)5-10/h1-5H
• InChIKey: IPWSCROFORAGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-fluorophenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(4-fluorophenyl)-2-oxoacetaldehyde
• Synonyms: (4-Fluorophenyl)glyoxal; (p-Fluorophenyl)glyoxal; 2-(4-Fluorophenyl)-2-oxoacetaldehyde; NSC 402742; 4-Fluoro-α-oxo-benzeneacetaldehyde; (4-FLUORO-PHENYL)-OXO-ACETALDEHYDE

Database IDs

• CAS Number: 403-32-7
• PubChem SID: 162263297
• PubChem CID: 101249

CALCULATED PROPERTIES

• Acid pKa: 14.37218
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.763266
• LogD (pH = 7.4): 1.763266
• Log P: 1.763266
• Molar Refractivity: 37.5335 cm^3
• Polarizability: 13.862284 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid

Product Information

• Purity: 98%