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

• ChemBase ID: 93793
• Molecular Formular: C8H6F2O3
• Molecular Mass: 188.1282464
• Monoisotopic Mass: 188.02850049
• SMILES: O=C(c1c(ccc(c1)F)F)C=O.O
• Canonical SMILES: Fc1ccc(cc1C(=O)C=O)F.O
• InChI: InChI=1S/C8H4F2O2.H2O/c9-5-1-2-7(10)6(3-5)8(12)4-11;/h1-4H;1H2
• InChIKey: AFKFNALEOOACFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 81593-28-4
• MDL Number: MFCD09259032
• PubChem SID: 162080459
• PubChem CID: 2783257

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

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%