2-[3-(benzyloxy)phenyl]-2-oxoacetaldehyde hydrate

• ChemBase ID: 77869
• Molecular Formular: C15H14O4
• Molecular Mass: 258.26926
• Monoisotopic Mass: 258.08920893
• SMILES: O=C(c1cc(ccc1)OCc1ccccc1)C=O.O
• Canonical SMILES: O=CC(=O)c1cccc(c1)OCc1ccccc1.O
• InChI: InChI=1S/C15H12O3.H2O/c16-10-15(17)13-7-4-8-14(9-13)18-11-12-5-2-1-3-6-12;/h1-10H,11H2;1H2
• InChIKey: WNLPDSSFCPHKRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(benzyloxy)phenyl]-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-[3-(benzyloxy)phenyl]-2-oxoacetaldehyde hydrate
• Synonyms: 3-BENZYLOXYPHENYLGLYOXAL HYDRATE; 3-Benzyloxyphenylglyoxal hydrate 95%

Database IDs

• CAS Number: 69736-33-0; 65709-20-8
• MDL Number: MFCD08705878
• PubChem SID: 162042712
• PubChem CID: 20397300

CALCULATED PROPERTIES

• Acid pKa: 14.17235
• 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: 26.236805 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 98%