Cas no 15237-95-3 (3-Isoxazolecarboxamide,N-chloro-5-methyl-)
15237-95-3 structure
Product Name:3-Isoxazolecarboxamide,N-chloro-5-methyl-
CAS No:15237-95-3
MF:C5H5ClN2O2
MW:160.558399915695
CID:98684
Update Time:2024-01-24
3-Isoxazolecarboxamide,N-chloro-5-methyl- Chemical and Physical Properties
Names and Identifiers
-
- 3-Isoxazolecarboxamide,N-chloro-5-methyl-
- 3-Isoxazolecarboxamide,N-chloro-5-methyl-(7CI,8CI,9CI)
- 3-Isoxazolecarboxamide, N-chloro-5-methyl-
-
- Inchi： 1S/C5H5ClN2O2/c1-3-2-4(8-10-3)5(9)7-6/h2H,1H3,(H,7,9)
- InChI Key： UUCCHTZJYRBGBP-UHFFFAOYSA-N
- SMILES： O1C(C)=CC(C(NCl)=O)=N1
Computed Properties
- Exact Mass: 160.00405
- Monoisotopic Mass: 160.004
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 10
- Rotatable Bond Count: 1
- Complexity: 142
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.8
- Topological Polar Surface Area: 55.1A^2
Experimental Properties
- PSA: 55.13
3-Isoxazolecarboxamide,N-chloro-5-methyl- Related Literature
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Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
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Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
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Siquan Zhang,Shengyao Wang,Liping Guo,Hao Chen,Bien Tan,Shangbin Jin J. Mater. Chem. C, 2020,8, 192-200
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Bo Cao,Yin Wei Chem. Commun., 2018,54, 2870-2873
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Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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