5-Chloro-2-mercaptobenzothiazole - CAS 5331-91-9
Catalog: |
BB028137 |
Product Name: |
5-Chloro-2-mercaptobenzothiazole |
CAS: |
5331-91-9 |
Synonyms: |
5-chloro-3H-1,3-benzothiazole-2-thione |
IUPAC Name: | 5-chloro-3H-1,3-benzothiazole-2-thione |
Description: | 5-Chloro-2-mercaptobenzothiazole (CAS# 5331-91-9) is a useful research chemical. |
Molecular Weight: | 201.70 |
Molecular Formula: | C7H4ClNS2 |
Canonical SMILES: | C1=CC2=C(C=C1Cl)NC(=S)S2 |
InChI: | InChI=1S/C7H4ClNS2/c8-4-1-2-6-5(3-4)9-7(10)11-6/h1-3H,(H,9,10) |
InChI Key: | NKYDKCVZNMNZCM-UHFFFAOYSA-N |
Boiling Point: | 324 °C |
Purity: | 95 % |
Density: | 1.6 g/cm3 |
Appearance: | Light yellow to yellow-green granular powder |
MDL: | MFCD00005783 |
LogP: | 3.23840 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
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PMID | Publication Date | Title | Journal |
29228274 | 20180401 | Screening the ToxCast Phase 1 Chemical Library for Inhibition of Deiodinase Type 1 Activity | Toxicological sciences : an official journal of the Society of Toxicology |
25953703 | 20150801 | In Vitro, Ex Vivo, and In Vivo Determination of Thyroid Hormone Modulating Activity of Benzothiazoles | Toxicological sciences : an official journal of the Society of Toxicology |
22841513 | 20120929 | Cytotoxic and anticancer effects of the triorganotin compound [(C₆H₅)₃Sn(cmbzt)]: an in vitro, ex vivo and in vivo study | European journal of pharmaceutical sciences : official journal of the European Federation for Pharmaceutical Sciences |
21892663 | 20120401 | Biotransformation of 4-chloro-2-nitrophenol into 5-chloro-2-methylbenzoxazole by a marine Bacillus sp. strain MW-1 | Biodegradation |
22219758 | 20111101 | Bromidotris(triphenyl-phosphane)silver acetonitrile monosolvate monohydrate | Acta crystallographica. Section E, Structure reports online |
Complexity: | 185 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 200.9473692 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 200.9473692 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 69.4 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3 |
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