Cas no 419565-61-0 (Methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethylpropanoate)
419565-61-0 structure
Product Name:Methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethylpropanoate
CAS No:419565-61-0
MF:C10H13ClO2S
MW:232.727020978928
CID:68060
PubChem ID:53401293
Update Time:2025-04-18
Methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethylpropanoate Chemical and Physical Properties
Names and Identifiers
-
- Methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethylpropanoate
- 3-(5-Chlorothiophen-2-yl)-2,2-dimethylpropionic acid methyl ester
- 2-Thiophenepropanoicacid,5-chloro-a,a-dimethyl-,methyl ester
- 3-(5-chloro-thiophen-2-yl)-2,2-dimethyl-propionic acid methyl ester
- 419565-61-0
- XIBASKAIHVRCMD-UHFFFAOYSA-N
- DTXSID60694883
- SCHEMBL6053314
-
- Inchi： 1S/C10H13ClO2S/c1-10(2,9(12)13-3)6-7-4-5-8(11)14-7/h4-5H,6H2,1-3H3
- InChI Key： XIBASKAIHVRCMD-UHFFFAOYSA-N
- SMILES： ClC1=CC=C(CC(C(=O)OC)(C)C)S1
Computed Properties
- Exact Mass: 232.03200
- Monoisotopic Mass: 232.032
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 4
- Complexity: 218
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 54.5A^2
- Surface Charge: 0
- Tautomer Count: nothing
- XLogP3: 3.6
Experimental Properties
- Density: 1.204
- Boiling Point: 276 oC
- Flash Point: 121 oC
- Refractive Index: 1.526
- PSA: 54.54000
- LogP: 3.14320
Methyl 3-(5-chlorothiophen-2-yl)-2,2-dimethylpropanoate Related Literature
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Vishwesh Venkatraman,Marco Foscato,Vidar R. Jensen,Bj?rn K?re Alsberg J. Mater. Chem. A, 2015,3, 9851-9860
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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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Ji-Ping Wei Nanoscale, 2015,7, 11815-11832
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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