Ketophenylbutazone
[CAS# 853-34-9]

Identification

• Name: Ketophenylbutazone
• Synonyms: 4-(3-Ketobutyl)-1,2-Di(Phenyl)Pyrazolidine-3,5-Quinone; D01567; Ketophenylbutazone (Jan)
• Molecular Formula: C₁₉H₁₈N₂O₃
• Molecular Weight: 322.36
• CAS Registry Number: 853-34-9
• EINECS: 212-715-7
• SMILES: C1=CC=CC=C1N3N(C2=CC=CC=C2)C(=O)C(C3=O)CCC(C)=O
• InChI: 1S/C19H18N2O3/c1-14(22)12-13-17-18(23)20(15-8-4-2-5-9-15)21(19(17)24)16-10-6-3-7-11-16/h2-11,17H,12-13H2,1H3
• InChIKey: LGYTZKPVOAIUKX-UHFFFAOYSA-N

Properties

• Density: 1.24g/cm³ (Cal.)
• Boiling point: 462.805°C at 760 mmHg (Cal.)
• Flash point: 199.469°C (Cal.)

References

• (1): Igor V. Tetko, Vsevolod Yu. Tanchuk, Tamara N. Kasheva, and Alessandro E. P. Villa. Estimation of Aqueous Solubility of Chemical Compounds Using E-State Indices, J. Chem. Inf. Comput. Sci., 2001, 41 (6), pp 1488–1493