3-chloro-1,2,4-triazole - CAS 6818-99-1

Catalog:	BB033491
Product Name:	3-chloro-1,2,4-triazole
CAS:	6818-99-1
Synonyms:	5-chloro-1H-1,2,4-triazole; 5-chloro-1H-1,2,4-triazole

Technical Data

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Computed Properties

IUPAC Name:	5-chloro-1H-1,2,4-triazole
Description:	3-chloro-1,2,4-triazole (CAS# 6818-99-1) is a useful research chemical.
Molecular Weight:	103.51
Molecular Formula:	C2H2ClN3
Canonical SMILES:	C1=NNC(=N1)Cl
InChI:	InChI=1S/C2H2ClN3/c3-2-4-1-5-6-2/h1H,(H,4,5,6)
InChI Key:	QGOUKZPSCTVYLX-UHFFFAOYSA-N
Boiling Point:	127.1 °C at 760 mmHg
Purity:	95 %
Density:	1.78 g/cm³
MDL:	MFCD00128812
LogP:	0.45810

Publication Number	Title	Priority Date
CN-112831547-A	qPCR additive for high GC fragment amplification and amplification method	20210113
CN-111518041-A	Preparation method of 2'4' -difluoro-2- [1- (1H-1,2, 4-triazolyl) ] acetophenone	20200424
CN-110407839-A	The preparation and application of the triazol heterocycle compound of the structure containing heteroaryl amide	20190701
CN-110467616-A	Replace the preparation and application of the Triazolopyrazine class compound of pyridazinone structure containing heteroaryl	20190701
CN-110251518-A	1,2,4- triazole heterocyclic compound is in preparation prevention or treatment and the application in cental system related disease drug	20190628

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Related Functional Groups

Triazole/Tetrazole

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5-(4-Methoxyphenyl)-2H-tetrazole
[1005680-56-7]
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[1243250-13-6]
Ethyl (3-bromo-1H-1,2,4-triazol-1-yl)acetate
[1823442-03-0]
Ethyl 2-(3-bromo-1H-1,2,4-triazol-1-yl)butanoate
[1823462-45-8]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)butanoate
[1823967-22-1]
Ethyl 2-(3-chloro-1H-1,2,4-triazol-1-yl)propanoate

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GHS Hazard Statement:	H302 (86.96%): 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:	48.1
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	102.9937248
Formal Charge:	0
Heavy Atom Count:	6
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	1
Isotope Atom Count:	0
Monoisotopic Mass:	102.9937248
Rotatable Bond Count:	0
Topological Polar Surface Area:	41.6 Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	0.9