5-(4-Methylphenyl)-1H-tetrazole - CAS 24994-04-5

Catalog:	BB018689
Product Name:	5-(4-Methylphenyl)-1H-tetrazole
CAS:	24994-04-5
Synonyms:	5-(4-methylphenyl)-2H-tetrazole

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Computed Properties

IUPAC Name:	5-(4-methylphenyl)-2H-tetrazole
Description:	5-(4-Methylphenyl)-1H-tetrazole (CAS# 24994-04-5) is a useful research chemical.
Molecular Weight:	160.18
Molecular Formula:	C8H8N4
Canonical SMILES:	CC1=CC=C(C=C1)C2=NNN=N2
InChI:	InChI=1S/C8H8N4/c1-6-2-4-7(5-3-6)8-9-11-12-10-8/h2-5H,1H3,(H,9,10,11,12)
InChI Key:	BCCJIAZPYBJASR-UHFFFAOYSA-N
Boiling Point:	334.5 °C at 760 mmHg
Melting Point:	250-253 °C
Purity:	95 %
Density:	1.241 g/cm³
Appearance:	White to off-white crystalline powder
MDL:	MFCD01318164
LogP:	1.17510

Publication Number	Title	Priority Date
WO-2020255725-A1	Surface treatment agent and method for manufacturing surface treatment body	20190621
WO-2020202070-A1	Method to detect and enumerate microorganisms	20190405
US-2020062968-A1	Surface treatment agent and surface treatment method	20180827
US-10577327-B2	Pyridine based ionic fluoride for catalyzing indole and tetrazole formation	20180611
US-2019375711-A1	Pyridine based ionic fluoride for catalyzing indole and tetrazole formation	20180611

PMID	Publication Date	Title	Journal
21577918	20090912	5-p-Tolyl-1H-tetra-zole	Acta crystallographica. Section E, Structure reports online
16022526	20050725	Syntheses, crystal structures, and luminescent properties of three novel zinc coordination polymers with tetrazolyl ligands	Inorganic chemistry

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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

Complexity:	142
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	160.074896272
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	160.074896272
Rotatable Bond Count:	1
Topological Polar Surface Area:	54.5 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.5