2-oxo-2-[4-(2-oxoacetyl)phenyl]acetaldehyde dihydrate

• ChemBase ID: 77837
• Molecular Formular: C10H10O6
• Molecular Mass: 226.1828
• Monoisotopic Mass: 226.04773804
• SMILES: O=C(c1ccc(cc1)C(=O)C=O)C=O.O.O
• Canonical SMILES: O=CC(=O)c1ccc(cc1)C(=O)C=O.O.O
• InChI: InChI=1S/C10H6O4.2H2O/c11-5-9(13)7-1-2-8(4-3-7)10(14)6-12;;/h1-6H;2*1H2
• InChIKey: QVYLUAMYDJYVFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-2-[4-(2-oxoacetyl)phenyl]acetaldehyde dihydrate
• IUPAC Traditional name: 2-oxo-2-[4-(2-oxoacetyl)phenyl]acetaldehyde dihydrate
• Synonyms: 4-Phenylenediglyoxal dihydrate 95%

Database IDs

• CAS Number: 48160-61-8
• MDL Number: MFCD04117867
• PubChem SID: 162042688
• PubChem CID: 21554742

CALCULATED PROPERTIES

• Acid pKa: 13.684371
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2678822
• LogD (pH = 7.4): 1.267882
• Log P: 1.2678822
• Molar Refractivity: 48.5762 cm^3
• Polarizability: 17.998547 Å^3
• Polar Surface Area: 68.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant