3-Tert-butyl-6-chloropyridazine

Base Information

• Chemical Name: 3-Tert-butyl-6-chloropyridazine
• CAS No.: 41144-46-1
• Molecular Formula: C₈H₁₁ClN₂
• Molecular Weight: 170.642
• Hs Code.: 2933990090
• European Community (EC) Number: 958-968-3
• DSSTox Substance ID: DTXSID40542318
• Wikidata: Q82418938
• Mol file: 41144-46-1.mol

Synonyms:3-tert-butyl-6-chloropyridazine;41144-46-1;3-(tert-Butyl)-6-chloropyridazine;Pyridazine,3-chloro-6-(1,1-dimethylethyl)-;SCHEMBL3177257;3-chloro-6-tert-butylpyridazine;DTXSID40542318;BMEMBHNMSYYDTO-UHFFFAOYSA-N;MFCD08062114;AKOS009606765;MB05223;SY191335;EN300-80362;G56244;F8881-0640;Z432063386

Chemical Property of 3-Tert-butyl-6-chloropyridazine

Chemical Property:

• Boiling Point: 270 °C at 760 mmHg
• PKA: 1.28±0.10(Predicted)
• Flash Point: 143.1 °C
• PSA: 25.78000
• Density: 1.104 g/cm³
• LogP: 2.42750
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 170.0610761
• Heavy Atom Count: 11
• Complexity: 131

Purity/Quality:

97% ^*data from raw suppliers

3-tert-butyl-6-chloropyridazine ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=NN=C(C=C1)Cl

Technology Process of 3-Tert-butyl-6-chloropyridazine

There total 5 articles about 3-Tert-butyl-6-chloropyridazine 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: 92.0%

6-tert-Butyl-3(2H)-pyridazinone (147849-82-9) → 3-chloro-6-(1,1-dimethylethyl)pyridazine (41144-46-1)

Guidance literature:

With trichlorophosphate; at 100 ℃; for 2h; Inert atmosphere;

DOI:10.1021/acs.joc.9b00553

Reference yield:

6-tert-Butyl-3(2H)-pyridazinone (147849-82-9) → 3-bromo-6-tert-butylpyridazine (1086383-74-5) + 3-chloro-6-(1,1-dimethylethyl)pyridazine (41144-46-1)

Guidance literature:

6-tert-Butyl-3(2H)-pyridazinone; With trichlorophosphate; for 1h; Heating / reflux;

With sodium hydrogencarbonate; In water;

Reference yield:

3,3-dimethyl-butan-2-one (75-97-8) → 3-chloro-6-(1,1-dimethylethyl)pyridazine (41144-46-1)

Guidance literature:

Multi-step reaction with 3 steps

1: 2 h / 100 - 105 °C / Inert atmosphere

2: hydrazine hydrate / water / 2 h / Reflux; Inert atmosphere

3: trichlorophosphate / 2 h / 100 °C / Inert atmosphere

With hydrazine hydrate; trichlorophosphate; In water;

DOI:10.1021/acs.joc.9b00553

upstream raw materials:

6-tert-Butyl-3(2H)-pyridazinone

3,3-dimethyl-butan-2-one

Downstream raw materials:

4-(benzyloxy)-6-tert-butyl-3-methoxypyridazine