5-(4-Chlorobenzyl)-2H-1,2,3,4-tetraazole - CAS 14064-61-0

Catalog:	BB050522
Product Name:	5-(4-Chlorobenzyl)-2H-1,2,3,4-tetraazole
CAS:	14064-61-0
Synonyms:	5-(4-Chloro-Benzyl)-2H-Tetrazole; 5-(4-chlorobenzyl)-2H-tetrazole; 2H-Tetrazole, 5-[(4-chlorophenyl)methyl]-

Technical Data

Safety and Hazards

Computed Properties

IUPAC Name:	5-[(4-chlorophenyl)methyl]-2H-tetrazole
Description:	5-(4-Chlorobenzyl)-2H-1,2,3,4-tetraazole (CAS# 14064-61-0 ) is a useful research chemical.
Molecular Weight:	194.62
Molecular Formula:	C8H7ClN4
Canonical SMILES:	C1=CC(=CC=C1CC2=NNN=N2)Cl
InChI:	InChI=1S/C8H7ClN4/c9-7-3-1-6(2-4-7)5-8-10-12-13-11-8/h1-4H,5H2,(H,10,11,12,13)
InChI Key:	PNVBWDXECSSTFP-UHFFFAOYSA-N
Purity:	95 %
Density:	1.402 g/cm³

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Related Functional Groups

Halides

[859473-05-5]
N-(3,4-Dichlorophenyl)-1,3-thiazol-2-amine
[134005-20-2]
(Z)-1,3-Diiodo-2-butene
[444581-46-8]
1-Bromo-2-(1,1-difluoroethyl)benzene
[73084-03-4]
2,4-di-tert-butyl-6-chloro-1,3,5-triazine
[35989-28-7]
2,5-Dichloro-4-fluorobenzoic acid
[13294-71-8]
2-Bromo-2-butene, mixture of cis and trans

Triazole/Tetrazole

[25537-64-8]
4,5-Dibromo-1-methyl-1,2,3-triazole
[13616-37-0]
Ethyl 1H-tetrazole-5-acetate
[1823402-86-3]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)propanoate
[1823783-63-6]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)acetate
[86152-46-7]
Ethyl 2-(5-amino-4H-1,2,4-triazol-3-yl)acetate
[1823783-80-7]
Ethyl 4-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate

GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]; H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]; H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]; H335 (100%): 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:	158
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	194.0359239
Formal Charge:	0
Heavy Atom Count:	13
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	194.0359239
Rotatable Bond Count:	2
Topological Polar Surface Area:	54.5
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.1