5-Chlorobenzotriazole - CAS 94-97-3

Catalog:	BB041592
Product Name:	5-Chlorobenzotriazole
CAS:	94-97-3
Synonyms:	5-chloro-2H-benzotriazole; 5-chloro-2H-benzotriazole

Technical Data

Safety and Hazards

Patents

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Computed Properties

IUPAC Name:	5-chloro-2H-benzotriazole
Description:	5-Chlorobenzotriazole (CAS# 94-97-3) is an eukaryotic elongation factor 2 kinase (eEF2-K) inhibitor. Recent studies suggest that eEF2-K is a potential target for anticancer therapy and possibly for the treatment of depression.
Molecular Weight:	153.57
Molecular Formula:	C6H4ClN3
Canonical SMILES:	C1=CC2=NNN=C2C=C1Cl
InChI:	InChI=1S/C6H4ClN3/c7-4-1-2-5-6(3-4)9-10-8-5/h1-3H,(H,8,9,10)
InChI Key:	PZBQVZFITSVHAW-UHFFFAOYSA-N
Boiling Point:	315.5 °C at 760 mmHg
Density:	1.531 g/cm³
Storage:	Sealed in dry, Room Temperature
LogP:	1.61130

Publication Number	Title	Priority Date
US-2021163795-A1	Pressure-sensitive adhesive sheet	20191129
US-2021071078-A1	Etching composition	20190910
WO-2021050333-A1	Etching composition	20190910
WO-2021049208-A1	Treatment liquid, kit, treatment liquid production method, substrate cleaning method, and substrate treatment method	20190909
WO-2021044774-A1	Treatment solution and method for treating object to be treated	20190902

PMID	Publication Date	Title	Journal
22019204	20120601	Occurrence and removal of benzotriazoles and ultraviolet filters in a municipal wastewater treatment plant	Environmental pollution (Barking, Essex : 1987)
21802111	20111015	Biodegradation of three selected benzotriazoles under aerobic and anaerobic conditions	Water research
21704319	20110805	Simultaneous determination of benzotriazoles and ultraviolet filters in ground water, effluent and biosolid samples using gas chromatography-tandem mass spectrometry	Journal of chromatography. A
21334710	20110301	Kinetics modeling and reaction mechanism of ferrate(VI) oxidation of benzotriazoles	Water research
15962942	20050601	Prediction of genotoxicity of chemical compounds by statistical learning methods	Chemical research in toxicology

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Related Functional Groups

Benzotriazoles

[5933-29-9]
Benzotriazole-1-carboxamide
[89852-82-4]
2-Methyl-2H-1,2,3-benzotriazol-4-amine
[89852-83-5]
2-Methyl-2H-1,2,3-benzotriazol-5-amine
[1033464-75-3]
2-Methyl-2H-benzotriazole-4-sulfonyl chloride
[136-85-6]
5-Methylbenzotriazole
[1823790-58-4]
6-(Boc-aminomethyl)-1,2,3-benzotriazole

GHS Hazard Statement:	H302 (99.23%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P264, P270, P301+P312, P330, and P501
Signal Word:	Warning

Complexity:	130
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	153.0093748
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	153.0093748
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.7