3-Chlorobenzo[b]thiophene-2-carboxylic acid

• CAS: 21211-22-3
• Catalog Number: ACM21211223
• Category: Other Products
• Molecular Weight: 212.65g/mol
• Molecular Formula: C9H5ClO2S
• IUPAC Name: 3-chloro-1-benzothiophene-2-carboxylic acid
• Canonical SMILES: C1=CC=C2C(=C1)C(=C(S2)C(=O)O)Cl
• InChI: InChI=1S/C9H5ClO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12)
• InChI Key: HJTMIYKPPPYDRJ-UHFFFAOYSA-N
• Complexity: 222
• Covalently-Bonded Unit Count: 1
• Exact Mass: 211.969878g/mol
• Formal Charge: 0
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Heavy Atom Count: 13
• Monoisotopic Mass: 211.969878g/mol
• NSC Number: 206632
• Rotatable Bond Count: 1
• XLogP3: 3.4

Synthetic Use

Upstream Synthesis Route 1

• 21211-07-4

• 21211-22-3

Reference: [1]Fedi, Valentina; Altamura, Maria; Catalioto, Rose-Marie; Giannotti, Danilo; Giolitti, Alessandro; Giuliani, Sandro; Guidi, Antonio; Harmat, Nicholas J. S.; Lecci, Alessandro; Meini, Stefania; Nannicini, Rossano; Pasqui, Franco; Tramontana, Manuela; Triolo, Antonio; Maggi, Carlo Alberto
[Journal of Medicinal Chemistry, 2007, vol. 50, # 20, p. 4793 - 4807]

Downstream Synthesis Route 1

• 21211-22-3

• 7342-86-1

Reference: [1]Sidorenko, T.N.; Terent'eva, G.A.; Raida, V.S.; Andrienko, O.S.; Savinykh, Yu.V.; Aksenov, V.S.
[Chemistry of Heterocyclic Compounds, 1982, vol. 18, # 12, p. 1246 - 1250][Khimiya Geterotsiklicheskikh Soedinenii, 1982, vol. 18, # 12, p. 1618 - 1622]
[2]Zhang, Yun; Jamison, Timothy F.; Patel, Sejal; Mainolfi, Nello
[Organic Letters, 2011, vol. 13, # 2, p. 280 - 283]
[3]Li, Zhaojie; Fu, Zhengjiang; Zhang, Haixia; Long, Jiao; Song, Yuanyuan; Cai, Hu
[New Journal of Chemistry, 2016, vol. 40, # 4, p. 3014 - 3018]
[4]Kuriyama, Masami; Hamaguchi, Norihisa; Yano, Gemba; Tsukuda, Kotaro; Sato, Kanako; Onomura, Osamu
[Journal of Organic Chemistry, 2016, vol. 81, # 19, p. 8934 - 8946]
[5]Tilstam, Ulf
[Organic Process Research and Development, 2012, vol. 16, # 8, p. 1449 - 1454]

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