1-[4-(2,2-dihydroxyacetyl)phenyl]-2,2-dihydroxyethan-1-one

• ChemBase ID: 294497
• Molecular Formular: C10H10O6
• Molecular Mass: 226.1828
• Monoisotopic Mass: 226.04773804
• SMILES: OC(O)C(=O)c1ccc(C(=O)C(O)O)cc1
• Canonical SMILES: OC(C(=O)c1ccc(cc1)C(=O)C(O)O)O
• InChI: InChI=1S/C10H10O6/c11-7(9(13)14)5-1-2-6(4-3-5)8(12)10(15)16/h1-4,9-10,13-16H
• InChIKey: JUVCXDKJAAGFQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2,2-dihydroxyacetyl)phenyl]-2,2-dihydroxyethan-1-one
• IUPAC Traditional name: 1-[4-(2,2-dihydroxyacetyl)phenyl]-2,2-dihydroxyethanone
• Synonyms: 4-Phenylenediglyoxal dihydrate

Database IDs

• CAS Number: 48160-61-8
• PubChem SID: 180680028
• PubChem CID: 57345805

CALCULATED PROPERTIES

• Acid pKa: 10.205389
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.1234431
• LogD (pH = 7.4): -1.1241134
• Log P: -1.1234347
• Molar Refractivity: 52.6648 cm^3
• Polarizability: 20.440102 Å^3
• Polar Surface Area: 115.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%