2,5-Cyclohexadiene-1,4-dione, 2-(bis(2-hydroxyethyl)amino)-

Base Information

• Chemical Name: 2,5-Cyclohexadiene-1,4-dione, 2-(bis(2-hydroxyethyl)amino)-
• CAS No.: 2158-76-1
• Deprecated CAS: 1571109-84-6
• Molecular Formula: C₁₀H₁₃NO₄
• Molecular Weight: 211.218
• Hs Code.: 2922509090
• NSC Number: 45408
• DSSTox Substance ID: DTXSID9062223
• Nikkaji Number: J65.909F
• Wikidata: Q81989918
• Mol file: 2158-76-1.mol

Synonyms:2-(bis(2-hydroxyethyl)amino)-1,4-benzoquinone;benzoquinone mustard;di(2'-hydroxy ethyl)amino-1,4-benzoquinone;p-benzoquinone hydrolyzed mustard

Chemical Property of 2,5-Cyclohexadiene-1,4-dione, 2-(bis(2-hydroxyethyl)amino)-

Chemical Property:

• Vapor Pressure: 2.37E-08mmHg at 25°C
• Melting Point: 161 °C (decomp)
• Refractive Index: 1.5150 (estimate)
• Boiling Point: 407.8°Cat760mmHg
• PKA: 14.25±0.10(Predicted)
• Flash Point: 200.5°C
• PSA: 77.84000
• Density: 1.33g/cm³
• LogP: -1.13510
• XLogP3: -1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 211.08445790
• Heavy Atom Count: 15
• Complexity: 313

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=O)C(=CC1=O)N(CCO)CCO

Technology Process of 2,5-Cyclohexadiene-1,4-dione, 2-(bis(2-hydroxyethyl)amino)-

There total 2 articles about 2,5-Cyclohexadiene-1,4-dione, 2-(bis(2-hydroxyethyl)amino)- 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: 77.0%

→ 2-bis(β-hydroxyethyl)aminobenzo-1,4-quinone (2158-76-1)

Guidance literature:

In methanol; acetone; at 20 - 30 ℃;

Reference yield:

bis(2-hydroxy-ethyl)-amino-1,4-benzoquinol (13033-33-5) → 2-bis(β-hydroxyethyl)aminobenzo-1,4-quinone (2158-76-1)

Guidance literature:

With hydroxide; In various solvent(s); pH=7.0; Equilibrium constant;

Reference yield: 72.0%

2-bis(β-hydroxyethyl)aminobenzo-1,4-quinone (2158-76-1) + mesitylenecarbonitrile oxide (2904-57-6) → 6-(2-Hydroxyethyl)-9a-hydroxy-3-mesityl-7,8,9a,9b-tetrahydro-3aH-1,2-oxazolo<4,5-h>-1,4-benzoxazin-4(6H)-on (130639-60-0)

Guidance literature:

In methanol; for 20h; Heating;

DOI:10.1007/BF00810865

upstream raw materials:

bis(2-hydroxy-ethyl)-amino-1,4-benzoquinol

Downstream raw materials:

6-(2-Hydroxyethyl)-9a-hydroxy-3-mesityl-7,8,9a,9b-tetrahydro-3aH-1,2-oxazolo<4,5-h>-1,4-benzoxazin-4(6H)-on

Refernces

• 1、 Berg, Hermann,Zuman, Petr. "Quinone-quinol equilibria in solutions of 2-(β-hydroxyethyl)amino-benzo-1,4-quinones. A spectrophotometric and polarographic study". . p. 1459 - 1464. Retrieved 2007/10/03.