5-(4-Chlorophenyl)-1H-tetrazole - CAS 16687-61-9

Catalog:	BB012329
Product Name:	5-(4-Chlorophenyl)-1H-tetrazole
CAS:	16687-61-9
Synonyms:	5-(4-chlorophenyl)-2H-tetrazole

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Computed Properties

IUPAC Name:	5-(4-chlorophenyl)-2H-tetrazole
Description:	5-(4-Chlorophenyl)-1H-tetrazole (CAS# 16687-61-9) is a useful research chemical.
Molecular Weight:	180.59
Molecular Formula:	C7H5ClN4
Canonical SMILES:	C1=CC(=CC=C1C2=NNN=N2)Cl
InChI:	InChI=1S/C7H5ClN4/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,(H,9,10,11,12)
InChI Key:	BGKOVWIBDZMJPN-UHFFFAOYSA-N
Boiling Point:	356.2 °C at 760 mmHg
Density:	1.448 g/cm³
Appearance:	Solid
MDL:	MFCD00040952
LogP:	1.52010

Publication Number	Title	Priority Date
CN-108864041-A	A kind of preparation method of medicine intermediate tetrazole compound	20180612
US-10577327-B2	Pyridine based ionic fluoride for catalyzing indole and tetrazole formation	20180611
WO-2019173123-A1	Methods and compositions to reduce azoles and aox corrosion inhibitors	20180308
CN-111801301-A	Methods and compositions for reducing azole and AOX corrosion inhibitors	20180308
US-2020377392-A1	Methods and compositions to reduce azoles and aox corrosion inhibitors	20180308

PMID	Publication Date	Title	Journal
21580587	20100303	5-(4-Chloro-phen-yl)-1H-tetra-zole	Acta crystallographica. Section E, Structure reports online
18835718	20081101	Inhibition of the CRM1-mediated nucleocytoplasmic transport by N-azolylacrylates: structure-activity relationship and mechanism of action	Bioorganic & medicinal chemistry

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GHS Hazard Statement:	H302 (88.37%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (11.63%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (11.63%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (11.63%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement:	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	146
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	180.0202739
Formal Charge:	0
Heavy Atom Count:	12
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	180.0202739
Rotatable Bond Count:	1
Topological Polar Surface Area:	54.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8