5-Methylbenzotriazole - CAS 136-85-6

Catalog:	BB008443
Product Name:	5-Methylbenzotriazole
CAS:	136-85-6
Synonyms:	5-methyl-2H-benzotriazole; 5-methyl-2H-benzotriazole

Technical Data

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Computed Properties

IUPAC Name:	5-methyl-2H-benzotriazole
Description:	5-Methylbenzotriazole (CAS# 136-85-6) is a contaminant of emerging concern (CECs).
Molecular Weight:	133.15
Molecular Formula:	C7H7N3
Canonical SMILES:	CC1=CC2=NNN=C2C=C1
InChI:	InChI=1S/C7H7N3/c1-5-2-3-6-7(4-5)9-10-8-6/h2-4H,1H3,(H,8,9,10)
InChI Key:	LRUDIIUSNGCQKF-UHFFFAOYSA-N
Boiling Point:	160 °C
Density:	1.24 g/cm³
MDL:	MFCD00005702
LogP:	1.26630

Publication Number	Title	Priority Date
CN-113461626-A	Preparation method of benzotriazole derivative and metal passivator	20210525
CN-113150884-A	Preparation method of fluorine-containing cleaning liquid composition	20210427
CN-113186043-A	Fluorine-containing cleaning liquid composition and application thereof	20210427
CN-113215585-A	Foaming type turbine cleaning agent and turbine cleaning method	20210421
RU-2756574-C1	High temperature synthetic oil	20210330

PMID	Publication Date	Title	Journal
22616902	20120614	Rational design of 4-aryl-1,2,3-triazoles for indoleamine 2,3-dioxygenase 1 inhibition	Journal of medicinal chemistry
22019204	20120601	Occurrence and removal of benzotriazoles and ultraviolet filters in a municipal wastewater treatment plant	Environmental pollution (Barking, Essex : 1987)
22203403	20120601	Acute and chronic toxicity of benzotriazoles to aquatic organisms	Environmental science and pollution research international
22154110	20120301	Identification of ozonation by-products of 4- and 5-methyl-1H-benzotriazole during the treatment of surface water to drinking water	Water research
22286078	20120301	Simultaneous determination of benzotriazole and benzothiazole derivatives in aqueous matrices by mixed-mode solid-phase extraction followed by liquid chromatography-tandem mass spectrometry	Analytical and bioanalytical chemistry

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GHS Hazard Statement:	H302 (98.91%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	126
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	133.063997236
Formal Charge:	0
Heavy Atom Count:	10
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	133.063997236
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.4