2-(4-ethoxyphenyl)-2-oxoacetaldehyde

• ChemBase ID: 311804
• Molecular Formular: C10H10O3
• Molecular Mass: 178.1846
• Monoisotopic Mass: 178.06299418
• SMILES: C(=O)(c1ccc(cc1)OCC)C=O
• Canonical SMILES: CCOc1ccc(cc1)C(=O)C=O
• InChI: InChI=1S/C10H10O3/c1-2-13-9-5-3-8(4-6-9)10(12)7-11/h3-7H,2H2,1H3
• InChIKey: DHUGUISSXSSEKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethoxyphenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(4-ethoxyphenyl)-2-oxoacetaldehyde
• Synonyms: (4-ETHOXY-PHENYL)-OXO-ACETALDEHYDE; (4-ethoxyphenyl)(oxo)acetaldehyde

Database IDs

• CAS Number: 14333-52-9
• MDL Number: MFCD08448031

CALCULATED PROPERTIES

• Acid pKa: 14.499838
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• 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

PROPERTIES

Product Information

• Purity: 98%