Cas no 104776-72-9 (Ethanone,2-bromo-1-[5-(hydroxymethyl)-3-isoxazolyl]-)
![Ethanone,2-bromo-1-[5-(hydroxymethyl)-3-isoxazolyl]- structure](https://ossimg.kuujia.com/scimg/105000/104776-72-9x500.png)
104776-72-9 structure
Product Name:Ethanone,2-bromo-1-[5-(hydroxymethyl)-3-isoxazolyl]-
CAS No:104776-72-9
MF:C6H6BrNO3
MW:220.02074098587
CID:126417
PubChem ID:14814695
Update Time:2025-04-18
Ethanone,2-bromo-1-[5-(hydroxymethyl)-3-isoxazolyl]- Chemical and Physical Properties
Names and Identifiers
-
- Ethanone,2-bromo-1-[5-(hydroxymethyl)-3-isoxazolyl]-
- Ethanone, 2-bromo-1-[5-(hydroxymethyl)-3-isoxazolyl]- (9CI)
- SCHEMBL10517379
- 104776-72-9
- 2-Bromo-1-(5-(hydroxymethyl)isoxazol-3-yl)ethanone
- 2-Bromo-1-[5-(hydroxymethyl)-1,2-oxazol-3-yl]ethanone
- Ethanone,2-bromo-1-[5-(hydroxymethyl)-3-isoxazolyl]-(9ci)
-
- Inchi： 1S/C6H6BrNO3/c7-2-6(10)5-1-4(3-9)11-8-5/h1,9H,2-3H2
- InChI Key： BVRAYSIQWNEOGH-UHFFFAOYSA-N
- SMILES： BrCC(C1C=C(CO)ON=1)=O
Computed Properties
- Exact Mass: 218.95308
- Monoisotopic Mass: 218.95311g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 11
- Rotatable Bond Count: 3
- Complexity: 153
- 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: 0.3
- Topological Polar Surface Area: 63.3?2
Experimental Properties
- PSA: 63.33
Ethanone,2-bromo-1-[5-(hydroxymethyl)-3-isoxazolyl]- Related Literature
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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Sowmyalakshmi Venkataraman RSC Adv., 2015,5, 73807-73813
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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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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