Cas no 1176114-71-8 (6-Benzothiazolecarboxylicacid, 2-(4-chlorophenyl)-)
1176114-71-8 structure
Product Name:6-Benzothiazolecarboxylicacid, 2-(4-chlorophenyl)-
CAS No:1176114-71-8
MF:C14H8ClNO2S
MW:289.736821174622
CID:97731
PubChem ID:39105572
Update Time:2025-04-18
6-Benzothiazolecarboxylicacid, 2-(4-chlorophenyl)- Chemical and Physical Properties
Names and Identifiers
-
- 6-Benzothiazolecarboxylicacid, 2-(4-chlorophenyl)-
- 2-(4-chlorophenyl)-1,3-benzothiazole-6-carboxylic acid
- AKOS015958825
- DTXSID50653464
- 1176114-71-8
-
- Inchi： 1S/C14H8ClNO2S/c15-10-4-1-8(2-5-10)13-16-11-6-3-9(14(17)18)7-12(11)19-13/h1-7H,(H,17,18)
- InChI Key： QWZONVQCRUTIIN-UHFFFAOYSA-N
- SMILES： ClC1C=CC(=CC=1)C1=NC2C=CC(C(=O)O)=CC=2S1
Computed Properties
- Exact Mass: 288.99654
- Monoisotopic Mass: 288.9964274g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 19
- Rotatable Bond Count: 2
- Complexity: 346
- 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: 4.4
- Topological Polar Surface Area: 78.4?2
Experimental Properties
- PSA: 50.19
6-Benzothiazolecarboxylicacid, 2-(4-chlorophenyl)- Related Literature
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Kay S. McMillan,Anthony G. McCluskey,Annette Sorensen,Marie Boyd,Michele Zagnoni Analyst, 2016,141, 100-110
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Yaling Zhang,Chunhui Dai,Shiwei Zhou,Bin Liu Chem. Commun., 2018,54, 10092-10095
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
-
Jacob S. Jordan,Evan R. Williams Analyst, 2021,146, 2617-2625
-
Norihito Fukui,Keisuke Fujimoto,Hideki Yorimitsu,Atsuhiro Osuka Dalton Trans., 2017,46, 13322-13341
1176114-71-8 (6-Benzothiazolecarboxylicacid, 2-(4-chlorophenyl)-) Related Products
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