2-(4-hydroxyphenyl)-2-oxoacetaldehyde

• ChemBase ID: 815815
• Molecular Formular: C8H6O3
• Molecular Mass: 150.13144
• Monoisotopic Mass: 150.03169405
• SMILES: O=CC(=O)c1ccc(cc1)O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)O
• InChI: InChI=1S/C8H6O3/c9-5-8(11)6-1-3-7(10)4-2-6/h1-5,10H
• InChIKey: MTMONFVFAYLRSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-2-oxoacetaldehyde
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-2-oxoacetaldehyde
• Synonyms: 4-HYDROXYPHENYL GLYOXAL

Database IDs

• CAS Number: 24645-80-5

CALCULATED PROPERTIES

• Acid pKa: 7.579593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3134227
• LogD (pH = 7.4): 1.0985068
• Log P: 1.3169987
• Molar Refractivity: 39.298 cm^3
• Polarizability: 14.761855 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%