Cas no 84911-18-2 (2-bromo-3-oxo-butyric acid ethyl ester)
84911-18-2 structure
Product Name:2-bromo-3-oxo-butyric acid ethyl ester
CAS No:84911-18-2
MF:C6H9BrO3
MW:209.037861585617
CID:1006229
PubChem ID:11206579
Update Time:2025-04-20
2-bromo-3-oxo-butyric acid ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-bromo-3-oxo-butyric acid ethyl ester
- Ethyl 2-bromo-3-oxobutanoate
- 3-Methoxyphenylessigsaeureethylester
- CH3COCHBrCOOEt
- ethyl m-methoxyphenylacetate
- ethyl monobromoacetoacetate
- AKOS015997298
- 609-13-2
- FT-0731017
- 84911-18-2
- SY344859
- 2-Bromo-3-oxobutyric acid ethyl ester
- 2-bromoacetoacetic acid ethyl ester
- FT-0698678
- D97591
- SCHEMBL469732
- SB37913
- ethyl 2-acetyl-2-bromoacetate
- NS-02311
- Ethyl 2-Bromo-3-oxobutanoate (>80%)
- AM87094
- ethyl2-bromo-3-oxobutanoate
- NGJKQTAWMMZMEL-UHFFFAOYSA-N
- Ethyl-alpha-Bromoacetoacetate
- CS-0199180
- Butanoic acid, 2-bromo-3-oxo-, ethyl ester
- MFCD18800848
- DB-014007
- 2-Bromo-3-oxo-butyric acid ethyl ester; 2-Bromo-3-oxobutanoic acid ethyl ester; Ethyl 2-bromo-3-oxobutanoate; Ethyl 2-bromo-3-oxobutyrate; Ethyl 2-bromoacetoacetate; Ethyl alpha-bromoacetoacetate
-
- Inchi： 1S/C6H9BrO3/c1-3-10-6(9)5(7)4(2)8/h5H,3H2,1-2H3
- InChI Key： NGJKQTAWMMZMEL-UHFFFAOYSA-N
- SMILES： BrC(C(C)=O)C(=O)OCC
Computed Properties
- Exact Mass: 207.97400
- Monoisotopic Mass: 207.97351g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 10
- Rotatable Bond Count: 4
- Complexity: 144
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.2
- Topological Polar Surface Area: 43.4?2
Experimental Properties
- PSA: 43.37000
- LogP: 0.90200
2-bromo-3-oxo-butyric acid ethyl ester Related Literature
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
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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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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Denis V. Korchagin,Elena A. Yureva,Alexander V. Akimov,Eugenii Ya. Misochko,Gennady V. Shilov,Artem D. Talantsev,Roman B. Morgunov,Alexander A. Shakin,Sergey M. Aldoshin,Boris S. Tsukerblat Dalton Trans., 2017,46, 7540-7548
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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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