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Ketophenylbutazone
[CAS# 853-34-9]

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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
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