Benzothiazole - CAS 95-16-9

Catalog:	BB041634
Product Name:	Benzothiazole
CAS:	95-16-9
Synonyms:	1-Thia-3-azaindene; Benzo[d]thiazole; Benzosulfonazole; NSC 8040; Vangard BT

Technical Data

IUPAC Name:	1,3-benzothiazole
Description:	Benzothiazole is a natural occurring heterocyclic nucleus that can be used as a food additive. Benzothiazole nucleus possesses a number of biological activities such as anticancer, antimicrobial, antidiabetic, anti-inflammatory, antileishmanial and antiviral.
Molecular Weight:	135.19
Molecular Formula:	C7H5NS
Canonical SMILES:	C1=CC=C2C(=C1)N=CS2
InChI:	InChI=1S/C7H5NS/c1-2-4-7-6(3-1)8-5-9-7/h1-5H
InChI Key:	IOJUPLGTWVMSFF-UHFFFAOYSA-N
Boiling Point:	227.0±9.0°C at 760 mmHg
Melting Point:	2 °C
Flash Point:	96.6°C
Purity:	≥98%
Density:	1.238 g/cm³
Solubility:	Soluble in Chloroform (Slightly), Ethyl Acetate (Slightly)
Appearance:	Yellow liquid with an unpleasant odour
Storage:	Store at 2-8°C
Decomposition:	When heated to decomp, They emit highly toxic fumes of so(x)/sulfides/
MDL:	MFCD00005775
LogP:	2.29630
Refractive Index:	1.641-1.644
Stability:	Stable - regarded as highly persistent in the environment. Incompatible with strong oxidizing agents. Combustion products: nitrogen oxides, carbon monoxide, carbon dioxide, sulphur oxides.
Vapor Pressure:	0.01 [mmHg]

GHS Hazard Statement:	H301 (87.45%): Toxic if swallowed [Danger Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P310, P301+P312, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P330, P337+P313, P361, P363, P405, and P501
Signal Word:	Danger

Publication Number	Title	Priority Date
US-2021147442-A1	Organic compound, electroluminescent material, and application thereof	20201030
US-2021104678-A1	Organic compound, electroluminescent material, and use thereof	20200922
US-11033516-B1	Combination therapies with disulfiram	20200918
EP-3842444-A1	Organometallic compound, organic light-emitting device including the same and electronic apparatus including the organic light-emitting device	20191224
US-2021193938-A1	Organometallic compound, organic light-emitting device including the same and electronic apparatus including the organic light-emitting device	20191224

PMID	Publication Date	Title	Journal
33722735	20210601	Novel podophyllotoxin and benzothiazole derivative induces transitional morphological and functional changes in HaCaT cells	Toxicology in vitro : an international journal published in association with BIBRA
31652782	20191023	Novel Thiazolidin-4-ones as Potential Non-nucleoside Inhibitors of HIV-1 Reverse Transcriptase	Molecules (Basel, Switzerland)
31542957	20191001	Molecular docking, design, synthesis and biological evaluation of novel 2,3-aryl-thiazolidin-4-ones as potent NNRTIs	SAR and QSAR in environmental research
29550817	20180101	Molecular Insights into hERG Potassium Channel Blockade by Lubeluzole	Cellular physiology and biochemistry : international journal of experimental cellular physiology, biochemistry, and pharmacology
27404798	20160905	Second-Generation Non-Covalent NAAA Inhibitors are Protective in a Model of Multiple Sclerosis	Angewandte Chemie (International ed. in English)

Complexity:	105
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	135.01427034
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	135.01427034
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.1 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2