2-(4-ethoxyphenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 806206
• Molecular Formular: C10H12O4
• Molecular Mass: 196.19988
• Monoisotopic Mass: 196.07355886
• SMILES: O.O=CC(=O)c1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)C(=O)C=O.O
• InChI: InChI=1S/C10H10O3.H2O/c1-2-13-9-5-3-8(4-6-9)10(12)7-11;/h3-7H,2H2,1H3;1H2
• InChIKey: ZPPPJAZZBMWHNG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 4-ETHOXYPHENYLGLYOXAL HYDRATE

Database IDs

• CAS Number: 1189873-72-0

CALCULATED PROPERTIES

• Acid pKa: 14.499838
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8197007
• LogD (pH = 7.4): 1.8197007
• Log P: 1.8197007
• Molar Refractivity: 48.5289 cm^3
• Polarizability: 18.498417 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%