Cas no 13858-95-2 (Ethanone, 1-(3-phenyl-4-isoxazolyl)-)
13858-95-2 structure
Product Name:Ethanone, 1-(3-phenyl-4-isoxazolyl)-
CAS No:13858-95-2
MF:C11H9NO2
MW:187.194662809372
CID:1253944
PubChem ID:13196485
Update Time:2025-04-20
Ethanone, 1-(3-phenyl-4-isoxazolyl)- Chemical and Physical Properties
Names and Identifiers
-
- Ethanone, 1-(3-phenyl-4-isoxazolyl)-
- 1-(3-phenyl-1,2-oxazol-4-yl)ethanone
- 1-(3-Phenyl-isoxazol-4-yl)-ethanone
- SCHEMBL2468990
- MIGXFRJDFMHZTL-UHFFFAOYSA-N
- 1-(3-Phenyl-1,2-oxazol-4-yl)ethan-1-one
- 1-(3-Phenylisoxazol-4-yl)ethanone
- MIGXFRJDFMHZTL-UHFFFAOYSA-
- 13858-95-2
- 3-phenyl-4-acetylisoxazole
- DTXSID40526436
- InChI=1/C11H9NO2/c1-8(13)10-7-14-12-11(10)9-5-3-2-4-6-9/h2-7H,1H3
- 1-(3-phenyl-isoxazoi-4-yl)-ethanone
-
- Inchi： 1S/C11H9NO2/c1-8(13)10-7-14-12-11(10)9-5-3-2-4-6-9/h2-7H,1H3
- InChI Key： MIGXFRJDFMHZTL-UHFFFAOYSA-N
- SMILES： O1C=C(C(C)=O)C(C2C=CC=CC=2)=N1
Computed Properties
- Exact Mass: 187.063328530g/mol
- Monoisotopic Mass: 187.063328530g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 2
- Complexity: 211
- 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: 1.7
- Topological Polar Surface Area: 43.1?2
Ethanone, 1-(3-phenyl-4-isoxazolyl)- Related Literature
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Xinhuan Wang,Shuangfei Cai,Cui Qi Analyst, 2017,142, 2500-2506
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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