Cas no 918152-53-1 ((4-Ethynylphenyl)methyl 2-bromo-2-methylpropanoate)
918152-53-1 structure
Product Name:(4-Ethynylphenyl)methyl 2-bromo-2-methylpropanoate
CAS No:918152-53-1
MF:C13H13BrO2
MW:281.145123243332
CID:779130
Update Time:2023-08-03
(4-Ethynylphenyl)methyl 2-bromo-2-methylpropanoate Chemical and Physical Properties
Names and Identifiers
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- Propanoic acid, 2-bromo-2-methyl-, (4-ethynylphenyl)methyl ester
- (4-ethynylphenyl)methyl 2-bromo-2-methylpropanoate
- 2-Bromoisobutyric acid 4-ethynylbenzyl ester
- (4-Ethynylphenyl)methyl 2-bromo-2-methylpropanoate
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- Inchi： 1S/C13H13BrO2/c1-4-10-5-7-11(8-6-10)9-16-12(15)13(2,3)14/h1,5-8H,9H2,2-3H3
- InChI Key： HEEROCNOLIXHHN-UHFFFAOYSA-N
- SMILES： BrC(C(=O)OCC1C=CC(C#C)=CC=1)(C)C
Computed Properties
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 292
- Topological Polar Surface Area: 26.3
(4-Ethynylphenyl)methyl 2-bromo-2-methylpropanoate Related Literature
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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Huiying Xu,Lu Zheng,Yu Zhou,Bang-Ce Ye Analyst, 2021,146, 5542-5549
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Philipp Traber,Stephan Kupfer,Stefanie Gr?fe,Isabelle Baussanne,Martine Demeunynck,Jean-Marie Mouesca,Serge Gambarelli,Vincent Artero,Murielle Chavarot-Kerlidou Chem. Sci., 2018,9, 4152-4159
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Benjamin Gabriel Poulson,Kacper Szczepski,Joanna Izabela Lachowicz,Lukasz Jaremko,Abdul-Hamid Emwas,Mariusz Jaremko RSC Adv., 2020,10, 215-227
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