Cas no 13771-70-5 (5-Iodo-benzo[b]thiophene-2-carboxylic acid ethyl ester)
13771-70-5 structure
Product Name:5-Iodo-benzo[b]thiophene-2-carboxylic acid ethyl ester
CAS No:13771-70-5
MF:C11H9IO2S
MW:332.157434225082
CID:2772323
PubChem ID:12094044
Update Time:2025-04-21
5-Iodo-benzo[b]thiophene-2-carboxylic acid ethyl ester Chemical and Physical Properties
Names and Identifiers
-
- BZSXRTIPOXRLPU-UHFFFAOYSA-N
- Benzo[b]thiophene-2-carboxylic acid, 5-iodo-, ethyl ester
- 13771-70-5
- SCHEMBL1882906
- 5-iodo -benzo[b]thiophene-2-carboxylic acid ethyl ester
- 5-iodo-benzo[b]thiophene-2-carboxylic acid ethyl ester
- ethyl 5-iodobenzo[b]thiophene-2-carboxylate
- DTXSID90477429
- 5-Iodo-benzo[b]thiophene-2-carboxylic acid ethyl ester
-
- Inchi: 1S/C11H9IO2S/c1-2-14-11(13)10-6-7-5-8(12)3-4-9(7)15-10/h3-6H,2H2,1H3
- InChI Key: BZSXRTIPOXRLPU-UHFFFAOYSA-N
- SMILES: IC1C=CC2=C(C=1)C=C(C(=O)OCC)S2
Computed Properties
- Exact Mass: 331.93680Da
- Monoisotopic Mass: 331.93680Da
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 15
- Rotatable Bond Count: 3
- Complexity: 247
- 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
- XLogP3: 4.1
- Topological Polar Surface Area: 54.5?2
5-Iodo-benzo[b]thiophene-2-carboxylic acid ethyl ester Related Literature
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Ni-Na Sun,Fengli Qu,Xiaobing Zhang,Shufang Zhang,Jinmao You Analyst, 2015,140, 1827-1831
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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P. K. Wawrzyniak,M. T. P. Beerepoot,H. J. M. de Groot,F. Buda Phys. Chem. Chem. Phys., 2011,13, 10270-10279
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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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Cheng Fang,Jinjian Wu,Zahra Sobhani,Md. Al Amin,Youhong Tang Anal. Methods, 2019,11, 163-170
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