Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester

Base Information

• Chemical Name: Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester
• CAS No.: 125629-06-3
• Molecular Formula: C14H17 N O7
• Molecular Weight: 311.2873
• DSSTox Substance ID: DTXSID40154819
• Wikidata: Q83022167

Synonyms:Hexyl 3,4-dihydroxy-5-nitro-alpha-oxobenzeneacetate;Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester;125629-06-3;SCHEMBL7369409;DTXSID40154819;UTGFDKXCQRIQLP-UHFFFAOYSA-N;LS-28754;n-hexyl 3,4-dihydroxy-5-nitrophenylglyoxylate

Chemical Property of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester

Chemical Property:

• Vapor Pressure: 2.03E-09mmHg at 25°C
• Boiling Point: 469°Cat760mmHg
• Flash Point: 237.4°C
• Density: 1.34g/cm³
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 8
• Exact Mass: 311.10050188
• Heavy Atom Count: 22
• Complexity: 407

Purity/Quality:

98%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCOC(=O)C(=O)C1=CC(=C(C(=C1)O)O)[N+](=O)[O-]

Technology Process of Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester

There total 1 articles about Benzeneacetic acid, 3,4-dihydroxy-5-nitro-alpha-oxo-, hexyl ester 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:

hexyl 4-hydroxy-3-methoxy-5-nitrophenylglyoxylate (134610-45-0) → hexyl 3,4-dihydroxy-5-nitrophenylglyoxylate (125629-06-3)

Guidance literature:

Reference yield:

hexyl 3,4-dihydroxy-5-nitrophenylglyoxylate (125629-06-3) + thiosemicarbazide (79-19-6) → 6-(3,4-dihydroxy-5-nitrophenyl)-3-mercapto-1,2,4-triazin-5(4H)-one (134610-69-8)

Guidance literature:

With hydrogenchloride; sodium hydroxide; In water; ethyl acetate;

Reference yield:

hexyl 3,4-dihydroxy-5-nitrophenylglyoxylate (125629-06-3) + diaminomaleonitrile (1187-42-4) → 6-hydroxy-5-(3,4-dihydroxy-5-nitrophenyl)-2,3-pyrazinedicarbonitrile (134612-57-0)

Guidance literature:

In ethanol;

upstream raw materials:

hexyl 4-hydroxy-3-methoxy-5-nitrophenylglyoxylate

Downstream raw materials:

6-(3,4-dihydroxy-5-nitrophenyl)-3-mercapto-1,2,4-triazin-5(4H)-one

3-(3,4-dihydroxy-5-nitrophenyl)-2-oxo-2H-1,4-benzoxazine-6-carboxylic acid

3-(3,4-dihydroxy-5-nitrophenyl)-2(1H)-quinoxalinone

6,8-dichloro-3(3,4-dihydroxy-5-nitrophenyl)-2H-1,4-benzoxazin-2-one

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