Cas no 21418-54-2 (3-Thiopheneacetic acid,a-cyano-, ethyl ester)
21418-54-2 structure
Product Name:3-Thiopheneacetic acid,a-cyano-, ethyl ester
CAS No:21418-54-2
MF:C9H9NO2S
MW:195.238260984421
CID:281444
PubChem ID:89500
Update Time:2025-04-19
3-Thiopheneacetic acid,a-cyano-, ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- 3-Thiopheneacetic acid,a-cyano-, ethyl ester
- ethyl 2-cyano-2-thiophen-3-ylacetate
- Ethyl 2-cyano-2-(3-thienyl)acetate
- ethyl cyano(thiophen-3-yl)acetate
- 21418-54-2
- 8W7ZHY37DC
- EINECS 244-380-8
- NS00049152
- 3-Thiopheneacetic acid, alpha-cyano-, ethyl ester
- AKOS006277812
- Ethyl alpha-cyano-3-thiopheneacetate
- SCHEMBL11079836
- DTXSID20943985
-
- Inchi： 1S/C9H9NO2S/c1-2-12-9(11)8(5-10)7-3-4-13-6-7/h3-4,6,8H,2H2,1H3
- InChI Key： BXETXHHTOKRXCR-UHFFFAOYSA-N
- SMILES： S1C=CC(=C1)C(C#N)C(=O)OCC
Computed Properties
- Exact Mass: 195.03547
- Monoisotopic Mass: 195.035
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 13
- Rotatable Bond Count: 4
- Complexity: 233
- 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: 1.7
- Topological Polar Surface Area: 78.3?2
Experimental Properties
- Density: 1.228
- Boiling Point: 316°Cat760mmHg
- Flash Point: 144.9°C
- Refractive Index: 1.539
- PSA: 50.09
3-Thiopheneacetic acid,a-cyano-, ethyl ester Related Literature
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
-
Ross Harder,David C. Dunand,Ian McNulty Nanoscale, 2017,9, 5686-5693
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Xing Zhao,Lu Bai,Rui-Ying Bao,Zheng-Ying Liu,Ming-Bo Yang,Wei Yang RSC Adv., 2017,7, 46297-46305
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Shun-Ze Zhan,Mian Li,Xiao-Ping Zhou,Dan Li,Seik Weng Ng RSC Adv., 2011,1, 1457-1459
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