2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 93796
• Molecular Formular: C9H9FO4
• Molecular Mass: 200.1637632
• Monoisotopic Mass: 200.04848699
• SMILES: O=C(c1c(cc(cc1)OC)F)C=O.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1F)OC.O
• InChI: InChI=1S/C9H7FO3.H2O/c1-13-6-2-3-7(8(10)4-6)9(12)5-11;/h2-5H,1H3;1H2
• InChIKey: YWKBZNQMWTWAMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(2-fluoro-4-methoxyphenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 2-fluoro-4-methoxyphenylglyoxal hydrate

Database IDs

• MDL Number: MFCD09259034
• PubChem SID: 162080462
• PubChem CID: 2783263

CALCULATED PROPERTIES

• Acid pKa: 13.700323
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6055946
• LogD (pH = 7.4): 1.6055945
• Log P: 1.6055946
• Molar Refractivity: 43.9967 cm^3
• Polarizability: 16.422586 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%