3-Chloro-1,2,4-triazole

Base Information

• Chemical Name: 3-Chloro-1,2,4-triazole
• CAS No.: 6818-99-1
• Deprecated CAS: 15182-43-1,64304-34-3,64304-34-3
• Molecular Formula: C2H2 Cl N3
• Molecular Weight: 103.511
• Hs Code.: 2933990090
• European Community (EC) Number: 229-892-1
• NSC Number: 153381
• DSSTox Substance ID: DTXSID8064480
• Nikkaji Number: J100.761K
• Wikidata: Q72459985
• Mol file: 6818-99-1.mol

Synonyms:3-Chloro-1,2,4-triazole;6818-99-1;5-chloro-1H-1,2,4-triazole;3-Chloro-1H-1,2,4-triazole;3-Chloro-4H-1,2,4-triazole;1H-1,2,4-Triazole, 3-chloro-;64304-35-4;3-Chloro-s-triazole;15182-43-1;s-Triazole, 3-chloro-;C2H2ClN3;1H-1,2,4-Triazole, 5-chloro-;EINECS 229-892-1;MFCD00128812;NSC 153381;3-chloro-1H-(1,2,4)triazole;3-chloro-1H-[1,2,4]triazole;NSC153381;5-chloro-1,2,4-triazole;3-Chloro-1H-1,4-triazole;SCHEMBL511947;C2-H2-Cl-N3;SCHEMBL9615533;DTXSID8064480;s-Triazole, 3-chloro- (VAN);1H-1,4-Triazole, 3-chloro-;3-Chloro-[1,2,4]TRIAZOLE;STK397091;AKOS001013341;AKOS005433542;CS-W011303;MS-2906;NSC-153381;3-chloro-1,2,4-triazole, AldrichCPR;AC-25750;SY031837;C3013;FT-0636266;EN300-91989;O10979;O11392;A836044;W-104687;Z56788868

Chemical Property of 3-Chloro-1,2,4-triazole

Chemical Property:

• Vapor Pressure: 11.3mmHg at 25°C
• Melting Point: 167.0 to 171.0 °C
• Boiling Point: 127.1oC at 760 mmHg
• PKA: 7.96±0.20(Predicted)
• Flash Point: 30.7oC
• PSA: 41.57000
• Density: 1.78g/cm3
• LogP: 0.45810
• Storage Temp.: Inert atmosphere,Store in freezer, under -20°C
• Solubility.: Soluble in methanol.
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 102.9937248
• Heavy Atom Count: 6
• Complexity: 48.1

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-Chloro-1,2,4-triazole ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=NNC(=N1)Cl
• Uses: 3-Chloro-1,2,4-triazole is used as pharmaceutical intermediate.

Technology Process of 3-Chloro-1,2,4-triazole

There total 7 articles about 3-Chloro-1,2,4-triazole which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 38.0%

3-nitro-1,2,4-triazole (24807-55-4) → 3-chloro-1H-1,2,4-triazole (6818-99-1)

Guidance literature:

With hydrogenchloride; at 100 ℃; for 15h;

DOI:10.1021/jm9507993

Reference yield: 34.0%

(3-nitro-1H-1,2,4-triazol-1-yl)methanol (74205-83-7) + acetyl chloride (75-36-5) → 3-chloro-1H-1,2,4-triazole (6818-99-1) + Acetic acid 3-nitro-[1,2,4]triazol-1-ylmethyl ester (74205-88-2)

Guidance literature:

at 20 ℃; for 24h;

DOI:10.1007/BF00554213

Reference yield:

→ 3-chloro-1H-1,2,4-triazole (6818-99-1)

Guidance literature:

With hydrogenchloride;

upstream raw materials:

3⁽⁵⁾-amino-1,2,4-triazole

(3-nitro-1H-1,2,4-triazol-1-yl)methanol

acetyl chloride

3-nitro-1,2,4-triazole

Downstream raw materials:

2-(3-chloro-1H-1,2,4-triazol-1-yl)-1-(2,4-difluorophenyl)ethanone

2-(3-chloro-1H-1,2,4-triazol-1-yl)-5-nitrophenol

[6-(3-Chloro-[1,2,4]triazol-1-yl)-3-methyl-5-(3-trifluoromethyl-phenyl)-pyridin-2-yl]-(4-pyrrolidin-1-yl-piperidin-1-yl)-methanone

1H-1,2,4-triazole-3-carbonitrile

Refernces

• 1、 Pevzner, M. S.,Ivanov, P. A.,Gladkova, N. V.,Sushchenko, O.N.,Tverdokhlebov, V. P.,Myasnikova, Z. S.. "HETEROCYCLIC NITRO COMPOUNDS. 25. 1-HYDROXYMETHYL-3-NITRO-1,2,4-TRIAZOLES AND THEIR DERIVATIVES". . p. 189 - 194. Retrieved 2007/10/02.