2-(2-fluorophenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 93797
• Molecular Formular: C8H7FO3
• Molecular Mass: 170.1377832
• Monoisotopic Mass: 170.0379223
• SMILES: O=C(c1c(cccc1)F)C=O.O
• Canonical SMILES: O=CC(=O)c1ccccc1F.O
• InChI: InChI=1S/C8H5FO2.H2O/c9-7-4-2-1-3-6(7)8(11)5-10;/h1-5H;1H2
• InChIKey: SRFHVRGKWSAPSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 170880-96-3
• MDL Number: MFCD09259035
• PubChem SID: 162080463
• PubChem CID: 2783265

CALCULATED PROPERTIES

• Acid pKa: 13.508845
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.763266
• LogD (pH = 7.4): 1.7632657
• Log P: 1.763266
• Molar Refractivity: 37.5335 cm^3
• Polarizability: 13.864348 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%