Cas no 169378-47-6 (Methanone, di-4-isoxazolyl- (9CI))
169378-47-6 structure
Product Name:Methanone, di-4-isoxazolyl- (9CI)
CAS No:169378-47-6
MF:C7H4N2O3
MW:164.11826133728
CID:905156
PubChem ID:45099251
Update Time:2025-04-19
Methanone, di-4-isoxazolyl- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- Methanone, di-4-isoxazolyl- (9CI)
- Di(isoxazol-4-yl)methanone
- 169378-47-6
-
- Inchi： 1S/C7H4N2O3/c10-7(5-1-8-11-3-5)6-2-9-12-4-6/h1-4H
- InChI Key： WMGGWIZHRUYGAZ-UHFFFAOYSA-N
- SMILES： O1C=C(C=N1)C(C1C=NOC=1)=O
Computed Properties
- Exact Mass: 164.02222
- Monoisotopic Mass: 164.022
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 5
- Heavy Atom Count: 12
- Rotatable Bond Count: 2
- Complexity: 168
- 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
- Topological Polar Surface Area: 69.1A^2
- XLogP3: 0.2
Experimental Properties
- PSA: 69.13
Methanone, di-4-isoxazolyl- (9CI) Related Literature
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Zhiyan Chen,Nan Wu,Yaobing Wang,Bing Wang,Yingde Wang J. Mater. Chem. A, 2018,6, 516-526
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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