Cas no 127322-74-1 (2-Butenoic acid, 4-bromo-, 1-methylethyl ester, (E)-)
127322-74-1 structure
Product Name:2-Butenoic acid, 4-bromo-, 1-methylethyl ester, (E)-
CAS No:127322-74-1
MF:C7H11BrO2
MW:207.065041780472
CID:1221208
PubChem ID:14272098
Update Time:2025-04-20
2-Butenoic acid, 4-bromo-, 1-methylethyl ester, (E)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Butenoic acid, 4-bromo-, 1-methylethyl ester, (E)-
- Isopropyl (2e)-4-bromobut-2-enoate
- isopropyl-4-bromocrotonate
- DB-171567
- 127322-74-1
-
- Inchi： 1S/C7H11BrO2/c1-6(2)10-7(9)4-3-5-8/h3-4,6H,5H2,1-2H3/b4-3+
- InChI Key： NTZQNWLJFBXNCK-ONEGZZNKSA-N
- SMILES： BrC/C=C/C(=O)OC(C)C
Computed Properties
- Exact Mass: 205.99423
- Monoisotopic Mass: 205.99424g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 10
- Rotatable Bond Count: 4
- Complexity: 130
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.9
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- PSA: 26.3
2-Butenoic acid, 4-bromo-, 1-methylethyl ester, (E)- Related Literature
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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Maomao Hou,Fenglin Zhong,Qiu Jin,Enjiang Liu,Jie Feng,Tengyun Wang,Yue Gao RSC Adv., 2017,7, 34392-34400
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
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Gloria Belén Ramírez-Rodríguez,José Manuel Delgado-López,Jaime Gómez-Morales CrystEngComm, 2013,15, 2206-2212
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