Cas no 7466-88-8 ( )
structure
Product Name:
CAS No:7466-88-8
MF:C16H9NO2S
MW:279.313162565231
CID:979753
PubChem ID:343970
Update Time:2025-04-19
Chemical and Physical Properties
Names and Identifiers
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- 6-Thiaquindolinecarboxylic acid
- 7466-88-8
- NSC-400605
- NSC400605
- DTXSID40322172
- Oprea1_754632
- [1]benzothiolo[3,2-b]quinoline-11-carboxylic acid
-
-
- Inchi： 1S/C16H9NO2S/c18-16(19)13-9-5-1-3-7-11(9)17-14-10-6-2-4-8-12(10)20-15(13)14/h1-8H,(H,18,19)
- InChI Key： OLHMLDYNIPBLPS-UHFFFAOYSA-N
- SMILES： S1C2C=CC=CC=2C2=C1C(C(=O)O)=C1C=CC=CC1=N2
Computed Properties
- Exact Mass: 279.03547
- Monoisotopic Mass: 279.035
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 20
- Rotatable Bond Count: 1
- Complexity: 402
- 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: 3.8
- Topological Polar Surface Area: 78.4?2
Experimental Properties
- Density: 1.493
- Boiling Point: 568.7°C at 760 mmHg
- Flash Point: 297.7°C
- Refractive Index: 1.844
- PSA: 50.19
Related Literature
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Guang Xu,Wei Zhang,Ying Zhang,Xiaoxia Zhao,Ping Wen,Di Ma RSC Adv., 2018,8, 19353-19361
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A. B. F. da Silva,K. Capelle Phys. Chem. Chem. Phys., 2009,11, 4564-4569
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
-
Max Attwood,Hiroki Akutsu,Lee Martin,Toby J. Blundell,Pierre Le Maguere,Scott S. Turner Dalton Trans., 2021,50, 11843-11851
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