Benzo[b]thiophene-2-carboxylic acid,3-chloro-,methylester

CAS

21211-07-4

Catalog Number

ACM21211074

Category

Other Products

Molecular Weight

226.6794

Molecular Formula

C₁₀H₇ClO₂S

MSDS COA Spec Sheet

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Specification

Synonyms

Maybridge1_000462, 646741_ALDRICH, ARONIS011801, CID607073, ZINC00066852, Methyl 3-chloro-1-benzothiophene-2-carboxylate, ST5408079, Methyl 3-chlorobenzo[b]thiophene-2-carboxylate, SR-01000643400-1, Benzo[b]thiophene-2-carboxylic acid, 3-chloro-, methyl ester, 21211-07-4

IUPAC Name

methyl 3-chloro-1-benzothiophene-2-carboxylate

Canonical SMILES

COC(=O)C1=C(C2=CC=CC=C2S1)Cl

InChI Key

VAPMGETZRJYSLW-UHFFFAOYSA-N

Boiling Point

338.8ºC at 760 mmHg

Melting Point

80-82ºC

Flash Point

158.7ºC

Density

1.391 g/cm³

Exact Mass

225.98600

Hazard Statements

Xi:Irritant;

H-Bond Acceptor

H-Bond Donor

Safety Description

S22-S24/25

WGK Germany

Upstream Synthesis Route 1

67-56-1
21815-91-8

21211-07-4

Reference: [1]Aitken, R. Alan; Bibby, Michael C.; Bielefeldt, Florian; Double, John A.; Laws, Andrea L.; Mathieu, Anne-Laure; Ritchie, Robert B.; Wilson, David W. J.
[Archiv der Pharmazie, 1998, vol. 331, # 12, p. 405 - 411]
[2]Abdel-Megeed, Ashraf M.; Avery, Vicky M.; Baell, Jonathan B.; Brown, Ronald W.; Hyland, Christopher J. T.; Jones, Amy J.; Kaiser, Marcel; Keller, Paul A.; Sykes, Melissa L.
[2020, vol. 11, # 12]
[3]Location in patent: experimental part
Isloor, Arun M.; Kalluraya, Balakrishna; Sridhar Pai
[European Journal of Medicinal Chemistry, 2010, vol. 45, # 2, p. 825 - 830]
[4]AboulWafa; Berto
[Archiv der Pharmazie, 1992, vol. 325, # 2, p. 123 - 127]

Upstream Synthesis Route 2

19713-73-6

21211-07-4

Reference: [1]Ried, Walter; Oremek, Gerhard; Ocakcioglu, Belkis
[Liebigs Annalen der Chemie, 1980, # 9, p. 1424 - 1427]

Downstream Synthesis Route 1

21211-07-4

22913-24-2

Reference: [1] Collection of Czechoslovak Chemical Communications, 2003, vol. 68, # 5, p. 1020 - 1038

Downstream Synthesis Route 2

21211-07-4

62524-21-4

Reference: [1]AboulWafa; Berto
[Archiv der Pharmazie, 1992, vol. 325, # 2, p. 123 - 127]
[2]Location in patent: experimental part
Isloor, Arun M.; Kalluraya, Balakrishna; Sridhar Pai
[European Journal of Medicinal Chemistry, 2010, vol. 45, # 2, p. 825 - 830]
[3]Musser, John H.; Brown, Richard E.; Loev, Bernard; Bailey, Kevin; Jones, Howard; et al.
[Journal of Medicinal Chemistry, 1984, vol. 27, # 2, p. 121 - 125]

* For details of the synthesis route, please refer to the original source to ensure accuracy.