3-Chloro-4-isopropoxycyclobutene-1,2-dione

Base Information

• Chemical Name: 3-Chloro-4-isopropoxycyclobutene-1,2-dione
• CAS No.: 130837-47-7
• Molecular Formula: C7H7ClO3
• Molecular Weight: 174.584
• Hs Code.: 2914700090
• DSSTox Substance ID: DTXSID80566139
• Wikidata: Q82451607
• Mol file: 130837-47-7.mol

Synonyms:130837-47-7;3-Chloro-4-isopropoxycyclobutene-1,2-dione;3-chloro-4-isopropoxycyclobut-3-ene-1,2-dione;3-chloro-4-propan-2-yloxycyclobut-3-ene-1,2-dione;MFCD09763707;SCHEMBL9273688;DTXSID80566139;AMY32208;AKOS006327362;BS-20459;SY281481;CS-0444420;3-Chloro-4-isopropoxy-3-cyclobutene-1,2-dione;A888666;J-512238;3-chloro-4-(1-methylethoxy)-3-Cyclobutene-1,2-dione;3-Chloro-4-[(propan-2-yl)oxy]cyclobut-3-ene-1,2-dione;3-Cyclobutene-1,2-dione, 3-chloro-4-(1-methylethoxy)-

Chemical Property of 3-Chloro-4-isopropoxycyclobutene-1,2-dione

Chemical Property:

• Vapor Pressure: 0.00762mmHg at 25°C
• Boiling Point: 268.6°C at 760 mmHg
• Flash Point: 122°C
• PSA: 43.37000
• Density: 1.32g/cm³
• LogP: 1.01360
• Storage Temp.: 2-8°C
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 174.0083718
• Heavy Atom Count: 11
• Complexity: 252

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OC1=C(C(=O)C1=O)Cl

Technology Process of 3-Chloro-4-isopropoxycyclobutene-1,2-dione

There total 1 articles about 3-Chloro-4-isopropoxycyclobutene-1,2-dione 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: 62.0%

3,4-Dichlorocyclobut-3-ene-1,2-dione (2892-63-9) + isopropyl alcohol (67-63-0,8013-70-5) → 3-chloro-4-(1-methylethoxy)-3-cyclobutene-1,2-dione (130837-47-7)

Guidance literature:

With triethylamine; In dichloromethane; 1.) RT, overnight, 2.) reflux, 30 min;

DOI:10.1021/ja00073a021

Reference yield: 87.0%

tributylphenylstannane (960-16-7) + 3-chloro-4-(1-methylethoxy)-3-cyclobutene-1,2-dione (130837-47-7) → 3-isopropoxy-4-phenylcyclobut-3-ene-1,2-dione (114094-71-2)

Guidance literature:

copper(l) iodide; trans benzyl(chloro)bis(triphenylphosphine)palladium(II); In acetonitrile; at 70 ℃; for 20h;

DOI:10.1016/S0040-4039(00)97604-4

Reference yield: 87.0%

tributyltin phenyl sulfide (17314-33-9) + 3-chloro-4-(1-methylethoxy)-3-cyclobutene-1,2-dione (130837-47-7) → 3-Isopropoxy-4-phenylsulfanyl-cyclobut-3-ene-1,2-dione (130837-57-9)

Guidance literature:

trans benzyl(chloro)bis(triphenylphosphine)palladium(II); In tetrahydrofuran; at 50 ℃; for 3h; also without Pd-catalyst;

DOI:10.1016/S0040-4039(00)97604-4

upstream raw materials:

3,4-Dichlorocyclobut-3-ene-1,2-dione

isopropyl alcohol

Downstream raw materials:

3-(1-methylethoxy)-4-<(trimethylsilyl)ethynyl>cyclobut-3-ene-1,2-dione

3-isopropoxy-4-phenylcyclobut-3-ene-1,2-dione

3-Isopropoxy-4-p-tolyl-cyclobut-3-ene-1,2-dione

3-Isopropoxy-4-phenylsulfanyl-cyclobut-3-ene-1,2-dione