2-(3-fluorophenyl)-2-oxoacetaldehyde

• ChemBase ID: 101660
• Molecular Formular: C8H5FO2
• Molecular Mass: 152.1225032
• Monoisotopic Mass: 152.02735762
• SMILES: c1(C(=O)C=O)cc(F)ccc1
• Canonical SMILES: O=CC(=O)c1cccc(c1)F
• InChI: InChI=1S/C8H5FO2/c9-7-3-1-2-6(4-7)8(11)5-10/h1-5H
• InChIKey: XZOVDWQTSXDMBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-fluorophenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(3-fluorophenyl)-2-oxoacetaldehyde
• Synonyms: 3-Fluorophenylglyoxal hydrate

Database IDs

• CAS Number: 121247-01-6
• MDL Number: MFCD13151984
• PubChem SID: 162088626
• PubChem CID: 2783268

CALCULATED PROPERTIES

• Acid pKa: 14.080469
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.763266
• LogD (pH = 7.4): 1.7632658
• Log P: 1.763266
• Molar Refractivity: 37.5335 cm^3
• Polarizability: 13.862969 Å^3
• Polar Surface Area: 34.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%