2-(4-hydroxyphenyl)-2-oxoacetaldehyde hydrate

• ChemBase ID: 66235
• Molecular Formular: C8H8O4
• Molecular Mass: 168.14672
• Monoisotopic Mass: 168.04225874
• SMILES: C(=O)(C=O)c1ccc(cc1)O.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)O.O
• InChI: InChI=1S/C8H6O3.H2O/c9-5-8(11)6-1-3-7(10)4-2-6;/h1-5,10H;1H2
• InChIKey: IKKDQJGLFIXJKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-hydroxyphenyl)-2-oxoacetaldehyde hydrate
• IUPAC Traditional name: 2-(4-hydroxyphenyl)-2-oxoacetaldehyde hydrate
• Synonyms: 4-Hydroxyphenylglyoxal hydrate 95%; 4-Hydroxyphenylglyoxal hydrate

Database IDs

• CAS Number: 197447-05-5
• MDL Number: MFCD00211308
• PubChem SID: 162031974
• PubChem CID: 23318533

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

Safety Information

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

Product Information

• Purity: 95+%; 98%