Cas no 919535-99-2 (Benzo[b]thiophene-3-carboxylic acid, butyl ester)
![Benzo[b]thiophene-3-carboxylic acid, butyl ester structure](https://ossimg.kuujia.com/scimg/920000/919535-99-2x500.png)
919535-99-2 structure
Product Name:Benzo[b]thiophene-3-carboxylic acid, butyl ester
CAS No:919535-99-2
MF:C13H14O2S
MW:234.314062595367
CID:761746
PubChem ID:11858504
Update Time:2025-04-19
Benzo[b]thiophene-3-carboxylic acid, butyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzo[b]thiophene-3-carboxylic acid, butyl ester
- butyl 1-benzothiophene-3-carboxylate
- DTXSID70474471
- 919535-99-2
-
- Inchi： 1S/C13H14O2S/c1-2-3-8-15-13(14)11-9-16-12-7-5-4-6-10(11)12/h4-7,9H,2-3,8H2,1H3
- InChI Key： GDWOPAIMBFJGES-UHFFFAOYSA-N
- SMILES： S1C=C(C(=O)OCCCC)C2C=CC=CC1=2
Computed Properties
- Exact Mass: 234.07145086g/mol
- Monoisotopic Mass: 234.07145086g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 242
- 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
- Topological Polar Surface Area: 54.5?2
Benzo[b]thiophene-3-carboxylic acid, butyl ester Related Literature
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
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Dhamodaran Manikandan,S. Amirthapandian,I. S. Zhidkov,A. I. Kukharenko,S. O. Cholakh,Ramaswamy Murugan Phys. Chem. Chem. Phys., 2018,20, 6500-6514
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Bidyut Kumar Kundu,Rinky Singh,Ritudhwaj Tiwari,Debasis Nayak New J. Chem., 2019,43, 4867-4877
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