2-[4-(benzyloxy)phenyl]-2-oxoacetaldehyde hydrate

• ChemBase ID: 806203
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: O.O=CC(=O)c1ccc(cc1)OCc1ccccc1
• Canonical SMILES: O=CC(=O)c1ccc(cc1)OCc1ccccc1.O
• InChI: InChI=1S/C15H12O3.H2O/c16-10-15(17)13-6-8-14(9-7-13)18-11-12-4-2-1-3-5-12;/h1-10H,11H2;1H2
• InChIKey: ATAHXZNJDSHRSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(benzyloxy)phenyl]-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-[4-(benzyloxy)phenyl]-2-oxoacetaldehyde hydrate
• Synonyms: 4-BENZYLOXYPHENYLGLYOXAL HYDRATE

Database IDs

• CAS Number: 63846-62-8

CALCULATED PROPERTIES

• Acid pKa: 14.494461
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.1873658
• LogD (pH = 7.4): 3.1873658
• Log P: 3.1873658
• Molar Refractivity: 68.3929 cm^3
• Polarizability: 26.23626 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%