Benzoic acid, 3,5-dinitro-, sec-butyl ester

Base Information

• Chemical Name: Benzoic acid, 3,5-dinitro-, sec-butyl ester
• CAS No.: 7510-57-8
• Molecular Formula: C11H12N2O6
• Molecular Weight: 268.226
• NSC Number: 405735,127996
• DSSTox Substance ID: DTXSID70299080
• Nikkaji Number: J650.493K
• Mol file: 7510-57-8.mol

Synonyms:Benzoic acid, 3,5-dinitro-, sec-butyl ester;butan-2-yl 3,5-dinitrobenzoate;7510-57-8;NSC 127996;NSC 405735;Benzoic acid,5-dinitro-, sec-butyl ester;NSC405735;sec-Butyl 3,5-dinitrobenzoate;DTXSID70299080;NSC127996;NSC-127996;NSC-405735;3,5-Dinitrobenzoic acid (1-methylpropyl) ester

Chemical Property of Benzoic acid, 3,5-dinitro-, sec-butyl ester

Chemical Property:

• Vapor Pressure: 4.51E-06mmHg at 25°C
• Boiling Point: 383.1°Cat760mmHg
• Flash Point: 165.5°C
• PSA: 117.94000
• Density: 1.335g/cm³
• LogP: 3.50470
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 268.06953611
• Heavy Atom Count: 19
• Complexity: 339

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Benzoic acid, 3,5-dinitro-, sec-butyl ester

There total 7 articles about Benzoic acid, 3,5-dinitro-, sec-butyl 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:

potassium salt of N-isobutyl-N-nitrosohydroxylamine (75934-58-6) + 3,5-dinitrobenoyl chloride (99-33-2) → 3,5-dinitrobenzoic acid (99-34-3) + 3,5-dinitro-benzoic acid isobutyl ester (10478-01-0) + 1-((3,5-dinitrobenzoyl)oxy)-1,1'-ONN-azoxyisobutane (54978-05-1,92787-85-4) + sec-butyl 3,5-dinitrobenzoate (7510-57-8) + 3,5-dinitrobenzoic anhydride (40993-10-0)

Guidance literature:

In dichloromethane; at -10 ℃; for 12h; Mechanism; Product distribution;

DOI:10.1021/jo00199a024

Reference yield:

3,5-dinitro-benzoic acid-(isobutyl-nitroso-amide) (409322-21-0) → t-butyl 3,5-dinitrobenzoate (5342-97-2) + 3,5-dinitrobenzoic acid (99-34-3) + 3,5-dinitro-benzoic acid isobutyl ester (10478-01-0) + sec-butyl 3,5-dinitrobenzoate (7510-57-8)

Guidance literature:

DOI:10.1021/ja01627a064

Reference yield:

iso-butanol (78-92-2,15892-23-6) + 3,5-dinitrobenoyl chloride (99-33-2) → sec-butyl 3,5-dinitrobenzoate (7510-57-8)

Guidance literature:

at 85 - 90 ℃;

upstream raw materials:

pyridine

iso-butanol

3,5-dinitrobenoyl chloride

silver salt of N-isobutyl-N-nitrosohydroxylamine

Refernces

• 1、 White, Emil H.,Ribi, Max,Cho, Lee K.,Egger, Notker,Dzadzic, Petar M.,Todd, Michael J.. "Nitrosation of the N-Alkyl-O-acylhydroxylamines. A New Deamination Method.". . p. 4866 - 4871. Retrieved 2007/10/02.