Cas no 178380-97-7 (2-Butenoic acid,4,4,4-trifluoro-3-hydroxy-, methyl ester)
178380-97-7 structure
Product Name:2-Butenoic acid,4,4,4-trifluoro-3-hydroxy-, methyl ester
CAS No:178380-97-7
MF:C5H5F3O3
MW:170.086612462997
CID:112864
PubChem ID:54715910
Update Time:2025-04-18
2-Butenoic acid,4,4,4-trifluoro-3-hydroxy-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- 2-Butenoic acid,4,4,4-trifluoro-3-hydroxy-, methyl ester
- 2-Butenoic acid, 4,4,4-trifluoro-3-hydroxy-, methyl ester
- Methyl4,4,4-trifluoro-3-hydroxybut-2-enoate
- Methyl 4,4,4-trifluoro-3-hydroxybut-2-enoate
- 178380-97-7
- SCHEMBL25142325
-
- Inchi： 1S/C5H5F3O3/c1-11-4(10)2-3(9)5(6,7)8/h2,9H,1H3/b3-2-
- InChI Key： FPKPXWNDKNKZPT-IHWYPQMZSA-N
- SMILES： FC(/C(=C/C(=O)OC)/O)(F)F
Computed Properties
- Exact Mass: 170.01905
- Monoisotopic Mass: 170.019
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 6
- Heavy Atom Count: 11
- Rotatable Bond Count: 2
- Complexity: 182
- 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
- Topological Polar Surface Area: 46.5A^2
- XLogP3: 1.4
Experimental Properties
- PSA: 46.53
2-Butenoic acid,4,4,4-trifluoro-3-hydroxy-, methyl ester Related Literature
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Yang Chen,Di Zhou,Zheyi Meng,Jin Zhai Chem. Commun., 2016,52, 10020-10023
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Jingquan Liu,Huiyun Liu,Zhongfan Jia,Volga Bulmus,Thomas P. Davis Chem. Commun., 2008, 6582-6584
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James D. Kirkham,Patrick M. Delaney,George J. Ellames,Eleanor C. Row,Joseph P. A. Harrity Chem. Commun., 2010,46, 5154-5156
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4. An integrated microfluidic 3D tumor system for parallel and high-throughput chemotherapy evaluation?Dan Liu,Rui Hu,Zhongchao Huang,Meilin Sun,Kai Han Analyst, 2020,145, 6447-6455
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Haitao Li,Yu Pan,Zhizhi Wang,Shan Chen,Ruixin Guo,Jianqiu Chen RSC Adv., 2015,5, 100775-100782
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