2-[3,5-bis(benzyloxy)phenyl]-2-oxoacetaldehyde hydrate

• ChemBase ID: 66242
• Molecular Formular: C22H20O5
• Molecular Mass: 364.3912
• Monoisotopic Mass: 364.13107374
• SMILES: C(=O)(C=O)c1cc(cc(c1)OCc1ccccc1)OCc1ccccc1.O
• Canonical SMILES: O=CC(=O)c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1.O
• InChI: InChI=1S/C22H18O4.H2O/c23-14-22(24)19-11-20(25-15-17-7-3-1-4-8-17)13-21(12-19)26-16-18-9-5-2-6-10-18;/h1-14H,15-16H2;1H2
• InChIKey: KBDOJJCCLUXJLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3,5-bis(benzyloxy)phenyl]-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-[3,5-bis(benzyloxy)phenyl]-2-oxoacetaldehyde hydrate
• Synonyms: 3,5-Dibenzyloxyphenylglyoxal hydrate 95%; 3,5-Dibenzyloxyphenylglyoxal hydrate

Database IDs

• CAS Number: 59229-14-0
• MDL Number: MFCD08705864
• PubChem SID: 162031981
• PubChem CID: 44118541

CALCULATED PROPERTIES

• Acid pKa: 14.025543
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7541676
• LogD (pH = 7.4): 4.7541676
• Log P: 4.7541676
• Molar Refractivity: 99.4687 cm^3
• Polarizability: 38.348335 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%