Cas no 5301-03-1 (5-Bromomethyl-3-(3-nitrophenyl)-isoxazole)
5301-03-1 structure
Product Name:5-Bromomethyl-3-(3-nitrophenyl)-isoxazole
CAS No:5301-03-1
MF:C10H7BrN2O3
MW:283.078181505203
CID:85271
PubChem ID:53439094
Update Time:2025-04-18
5-Bromomethyl-3-(3-nitrophenyl)-isoxazole Chemical and Physical Properties
Names and Identifiers
-
- 5-Bromomethyl-3-(3-nitrophenyl)-isoxazole
- DTXSID10701718
- 5301-03-1
- 5-(bromomethyl)-3-(3-nitrophenyl)-1,2-oxazole
-
- Inchi： 1S/C10H7BrN2O3/c11-6-9-5-10(12-16-9)7-2-1-3-8(4-7)13(14)15/h1-5H,6H2
- InChI Key： XXBQYLWWZAASLO-UHFFFAOYSA-N
- SMILES： BrCC1=CC(C2C=CC=C(C=2)[N+](=O)[O-])=NO1
Computed Properties
- Exact Mass: 281.96401
- Monoisotopic Mass: 281.964
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 2
- Complexity: 259
- 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: 71.8A^2
- XLogP3: 2.5
Experimental Properties
- PSA: 69.17
- LogP: 3.66790
5-Bromomethyl-3-(3-nitrophenyl)-isoxazole Related Literature
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Huifang Yang,Haoran Guo,Peidong Fan,Xinpan Li,Wenlu Ren,Rui Song Nanoscale, 2020,12, 7024-7034
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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Quan Xiang,Yiqin Chen,Zhiqin Li,Kaixi Bi,Guanhua Zhang,Huigao Duan Nanoscale, 2016,8, 19541-19550
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Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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