Cas no 123158-66-7 (3-Bromo-5-ethylnitrobenzene)
3-Bromo-5-ethylnitrobenzene structure
Product Name:3-Bromo-5-ethylnitrobenzene
CAS No:123158-66-7
MF:C8H8BrNO2
MW:230.058621406555
CID:2103904
PubChem ID:18929870
Update Time:2024-03-01
3-Bromo-5-ethylnitrobenzene Chemical and Physical Properties
Names and Identifiers
-
- 1-bromo-3-ethyl-5-nitroBenzene
- 3-bromo-5-ethylnitrobenzene
- LIVDQXZAOVGGGQ-UHFFFAOYSA-N
- 3-Bromo-5-ethylnitrobenzene
-
- Inchi： 1S/C8H8BrNO2/c1-2-6-3-7(9)5-8(4-6)10(11)12/h3-5H,2H2,1H3
- InChI Key： LIVDQXZAOVGGGQ-UHFFFAOYSA-N
- SMILES： BrC1C=C(C=C(C=1)CC)[N+](=O)[O-]
Computed Properties
- Exact Mass: 228.97384g/mol
- Monoisotopic Mass: 228.97384g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 12
- Rotatable Bond Count: 1
- Complexity: 169
- 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: 45.8
- XLogP3: 3.2
3-Bromo-5-ethylnitrobenzene Related Literature
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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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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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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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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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