1072-48-6 (异噁唑-5-酮,4,5-dihydro-1,2-oxazol-5-one)

快速询单

结构式：

异噁唑-5-酮MOL文件

CAS号：

1072-48-6

中文名称：

异噁唑-5-酮

英文名称：

4,5-dihydro-1,2-oxazol-5-one

分子式：

C₃H₃NO₂

分子量：

85.0614206790924

异噁唑-5-酮(1072-48-6)名称与标识符

名称

中文别名：

异噁唑-5-酮;

英文别名：

5(4H)-Isoxazolone;4H-1,2-oxazol-5-one;isoxazolin-5-one;2H-isoxazol-5-one;2-Isoxazolin-5-one(7CI,8CI);4H-5-Oxoisoxazole;AG-F-53348;CTK0H9149;Isoxazol-5(4H)-one;Isoxazolin-5-on;Isoxazolon-(5);SureCN940473;4,5-dihydro-1,2-oxazol-5-one;FT-0743333;1072-48-6;1,2-Oxazol-5(4H)-one;DTXSID40579129;4H-isoxazol-5-one;EN300-101526;

标识符

InChIKey：

QBWUTXXJFOIVME-UHFFFAOYSA-N

Inchi：

1S/C3H3NO2/c5-3-1-2-4-6-3/h2H,1H2

SMILES：

O1C(CC=N1)=O

异噁唑-5-酮(1072-48-6)物化性质

实验特性

PSA : 38.66
沸点 : 105.542 °C at 760 mmHg
闪点 : 35.706 °C
密度 : 1.414

计算特性

精确分子量 : 85.01639
氢键供体数量 : 0
氢键受体数量 : 3
可旋转化学键数量 : 0
同位素质量 : 85.016378338g/mol
重原子数量 : 6
复杂度 : 97
同位素原子数量 : 0
确定原子立构中心数量 : 0
不确定原子立构中心数量 : 0
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : -0.2
拓扑分子极性表面积 : 38.7Å²

异噁唑-5-酮(1072-48-6)相关文献

1. A tale of four kingdoms – isoxazolin-5-one- and 3-nitropropanoic acid-derived natural products
Tobias Becker,Jacques Pasteels,Christiane Weigel,Hans-Martin Dahse,Kerstin Voigt,Wilhelm Boland Nat. Prod. Rep. 2017 34 343
2. Synthesis and photosensitivity of isoxazolin-5-one glycosides
Tobias Becker,Prashant Kartikeya,Christian Paetz,Stephan H. von Reu?,Wilhelm Boland Org. Biomol. Chem. 2015 13 4025
3. 2-Substituted 3,4-unsubstituted isoxazolin-5-ones: synthesis and comparison with the natural compounds
Ludo Van Rompuy,Niceas Schamp,Norbert De Kimpe,Roger Van Parijs J. Chem. Soc. Perkin Trans. 1 1973 2503
4. Biosynthesis of isoxazolin-5-one and 3-nitropropanoic acid containing glucosides in juvenile Chrysomelina
Tobias Becker,Kerstin Ploss,Wilhelm Boland Org. Biomol. Chem. 2016 14 6274
5. Isoxazolin-5-one
Francesco De Sarlo,Giuliano Dini,Pasquale Lacrimini J. Chem. Soc. C 1971 86
6. A new method for the preparation of Δ2-isoxazolin-5-ones from the oximes of ketones having an α-hydrogen atom
Jonathan S. Griffiths,Charles F. Beam,Charles R. Hauser J. Chem. Soc. C 1971 974
7. Diacetyliminoxyl as a selective radical reagent for organic synthesis: dehydrogenation and dehydrogenative C–O coupling reactions
Alexander S. Budnikov,Igor B. Krylov,Ilya V. Kuzmin,Oleg O. Segida,Andrey V. Lastovko,Mikhail I. Shevchenko,Gennady I. Nikishin,Alexander O. Terent'ev Org. Chem. Front. 2023 10 388
8. Studies on heterocyclic chemistry. Part XII. Tautomerism of α-(5-oxo-Δ3-isoxazolin-4-yl)benzylphosphonates
Tarozaemon Nishiwaki,Koichi Kondo J. Chem. Soc. Perkin Trans. 1 1972 90
9. Photolysis of 4-substituted isoxazolin-5-ones: sulphur-stabilized iminocarbenes
Tadashi Sasaki,Kenji Hayakawa,Sumio Nishida J. Chem. Soc. Chem. Commun. 1980 1054
10. Action of 2-phenyl-Δ2-oxazolin-5-one on 2-alkyl-Δ2-thiazolines
David C. Cook,Alexander Lawson J. Chem. Soc. Perkin Trans. 1 1973 465