Cas no 88039-53-6 (2-Butenoic acid, 2-(bromomethyl)-, 1-methylethyl ester, (Z)-)
88039-53-6 structure
Product Name:2-Butenoic acid, 2-(bromomethyl)-, 1-methylethyl ester, (Z)-
CAS No:88039-53-6
MF:C8H13BrO2
MW:221.091622114182
CID:647680
PubChem ID:71411273
Update Time:2025-04-19
2-Butenoic acid, 2-(bromomethyl)-, 1-methylethyl ester, (Z)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Butenoic acid, 2-(bromomethyl)-, 1-methylethyl ester, (Z)-
- propan-2-yl 2-(bromomethyl)but-2-enoate
- DTXSID70830896
- 88039-53-6
-
- Inchi： 1S/C8H13BrO2/c1-4-7(5-9)8(10)11-6(2)3/h4,6H,5H2,1-3H3
- InChI Key： TVBNEWUHNOCGLS-UHFFFAOYSA-N
- SMILES： BrCC(=CC)C(=O)OC(C)C
Computed Properties
- Exact Mass: 220.00989g/mol
- Monoisotopic Mass: 220.00989g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 4
- Complexity: 162
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- XLogP3: 2.3
- Topological Polar Surface Area: 26.3?2
2-Butenoic acid, 2-(bromomethyl)-, 1-methylethyl ester, (Z)- Related Literature
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Ziyang Deng,Changwei Chen,Sunliang Cui RSC Adv., 2016,6, 93753-93755
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Marcin Czapla,Jack Simons Phys. Chem. Chem. Phys., 2018,20, 21739-21745
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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