3-Cyclobutene-1,2-dione, 3-[4-(dibutylamino)phenyl]-4-hydroxy-

Base Information

• Chemical Name: 3-Cyclobutene-1,2-dione, 3-[4-(dibutylamino)phenyl]-4-hydroxy-
• CAS No.: 155172-87-5
• Molecular Formula: C18H23NO3
• Molecular Weight: 301.386
• DSSTox Substance ID: DTXSID20441875
• Nikkaji Number: J975.360E
• Wikidata: Q82258867
• Mol file: 155172-87-5.mol

Synonyms:155172-87-5;3-Cyclobutene-1,2-dione, 3-[4-(dibutylamino)phenyl]-4-hydroxy-;3-[4-(DIBUTYLAMINO)PHENYL]-4-HYDROXYCYCLOBUT-3-ENE-1,2-DIONE;SCHEMBL16546646;DTXSID20441875;LKMSCUCFGQUBOC-UHFFFAOYSA-N;SD-211;3-[4-(N,N-dibutylamino)-phenyl]-4-hydroxycyclobutene-1,2-dione

Chemical Property of 3-Cyclobutene-1,2-dione, 3-[4-(dibutylamino)phenyl]-4-hydroxy-

Chemical Property:

• Melting Point: 244-245 °C (decomp)(Solv: ethyl ether (60-29-7); hexane (110-54-3))
• Boiling Point: 460.4±55.0 °C(Predicted)
• PKA: -0.74±0.25(Predicted)
• PSA: 57.61000
• Density: 1.198±0.06 g/cm3(Predicted)
• LogP: 3.51410
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 301.16779360
• Heavy Atom Count: 22
• Complexity: 439

Purity/Quality:

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCN(CCCC)C1=CC=C(C=C1)C2=C(C(=O)C2=O)O

Technology Process of 3-Cyclobutene-1,2-dione, 3-[4-(dibutylamino)phenyl]-4-hydroxy-

There total 4 articles about 3-Cyclobutene-1,2-dione, 3-[4-(dibutylamino)phenyl]-4-hydroxy- 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: 90.0%

4-(N,N-Dibutylaminophenyl)-3-chlorocyclobut-3-ene-1,2-dione (155172-86-4) → 3-hydroxy-4[4-(N,N-dibutylanilino)]cyclobut-3-ene-1,2-dione (155172-87-5)

Guidance literature:

With hydrogenchloride; for 2.5h; Heating;

DOI:10.1021/j100070a033

Reference yield: 71.0%

3,4-Dichlorocyclobut-3-ene-1,2-dione (2892-63-9) + N-Dibutylaniline (613-29-6) → 3-hydroxy-4[4-(N,N-dibutylanilino)]cyclobut-3-ene-1,2-dione (155172-87-5)

Guidance literature:

3,4-Dichlorocyclobut-3-ene-1,2-dione; N-Dibutylaniline; In benzene; for 15h; Inert atmosphere; Reflux;

With hydrogenchloride; water; acetic acid; In benzene; for 3h; Inert atmosphere; Reflux;

DOI:10.1016/j.tet.2010.03.070

Reference yield:

N-Dibutylaniline (613-29-6) → 3-hydroxy-4[4-(N,N-dibutylanilino)]cyclobut-3-ene-1,2-dione (155172-87-5)

Guidance literature:

Multi-step reaction with 2 steps

1: benzene / 6 h / Heating

2: acetic acid; aq. HCl / 2 h / Heating

With hydrogenchloride; acetic acid; In benzene;

DOI:10.1021/ja0393776

upstream raw materials:

4-(N,N-Dibutylaminophenyl)-3-chlorocyclobut-3-ene-1,2-dione

N-Dibutylaniline

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

aniline

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