3-Chloro-1,2,4-benzotriazine

Base Information

• Chemical Name: 3-Chloro-1,2,4-benzotriazine
• CAS No.: 91669-21-5
• Molecular Formula: C7H4ClN3
• Molecular Weight: 165.582
• DSSTox Substance ID: DTXSID90535518
• Wikidata: Q82409843
• Mol file: 91669-21-5.mol

Synonyms:3-chloro-1,2,4-benzotriazine;91669-21-5;3-chlorobenzo[e][1,2,4]triazine;SCHEMBL5316517;DTXSID90535518;TQP0599;AKOS006307446;D78678;EN300-175562;Z1198315022

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

Chemical Property:

• PSA: 38.67000
• LogP: 1.67820
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 165.0093748
• Heavy Atom Count: 11
• Complexity: 142

Purity/Quality:

3-chloro-1,2,4-benzotriazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)N=C(N=N2)Cl

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

There total 8 articles about 3-Chloro-1,2,4-benzotriazine 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: 51.0%

SR 4330 (20028-80-2) → 3-chlorobenzo[e][1,2,4]triazine (91669-21-5)

Guidance literature:

With tert.-butylnitrite; copper(II) choride dihydrate; In acetonitrile; at 60 ℃; for 0.5h;

DOI:10.1021/acs.joc.9b00716

Reference yield: 39.0%

3-chloro-1,2,4-benzotriazine 1-oxide (67692-91-5) → 3-chlorobenzo[e][1,2,4]triazine (91669-21-5)

Guidance literature:

With ammonium chloride; zinc; In water; at 20 ℃; for 48h;

DOI:10.1021/acs.joc.9b00716

Reference yield:

3-amino-1,2,4-benzotriazine 1-oxide (5424-06-6) → 3-chlorobenzo[e][1,2,4]triazine (91669-21-5)

Guidance literature:

Multi-step reaction with 2 steps

1: NaNO₂; water; K₃ reagent 4:K₄; HCl

2: zinc; aqueous NH₄Cl

With hydrogenchloride; water; ammonium chloride; potassium hexacyanoferrate(III); potassium ferrocyanide; zinc; sodium nitrite;

DOI:10.1021/jo01088a021

upstream raw materials:

3-chloro-1,2,4-benzotriazine 1-oxide

3-amino-1,2,4-benzotriazine 1-oxide

3-oxo-3,4-dihydrobenzo-1,2,4-triazine 1-oxide

2-nitro-aniline

Downstream raw materials:

1,2,4-benzotriazene

ethyl 2-(benzo[e][1,2,4]triazin-3-yl)acetate

3-phenylaminobenzo[e][1,2,4]triazine

SR 4330