2-(2-Formyl-4-nitrophenoxy)hexanoic acid

Base Information

• Chemical Name: 2-(2-Formyl-4-nitrophenoxy)hexanoic acid
• CAS No.: 335153-21-4
• Molecular Formula: C13H15NO6
• Molecular Weight: 281.265
• Hs Code.: 2918990090
• European Community (EC) Number: 608-880-3
• DSSTox Substance ID: DTXSID60457713
• Mol file: 335153-21-4.mol

Synonyms:2-(2-Formyl-4-nitrophenoxy)hexanoic acid;335153-21-4;2-(2'-Formyl-4'-nitrophenoxy)caproic Acid;EC 608-880-3;2-(2-formyl-4-nitrophenoxy)hexanoicacid;2-(2-formyl-4-nitro-phenoxy)hexanoic Acid;SCHEMBL6233340;DTXSID60457713;BQZBIATZHUXDFL-UHFFFAOYSA-N;BCP09677;CS-M1125;CS-13801;FT-0712226

Chemical Property of 2-(2-Formyl-4-nitrophenoxy)hexanoic acid

Chemical Property:

• Vapor Pressure: 7.87E-10mmHg at 25°C
• Boiling Point: 475oC at 760 mmHg
• PKA: 2.84±0.10(Predicted)
• Flash Point: 241.1oC
• PSA: 109.42000
• Density: 1.311g/cm3
• LogP: 2.95270
• Storage Temp.: 2-8°C
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 7
• Exact Mass: 281.08993720
• Heavy Atom Count: 20
• Complexity: 353

Purity/Quality:

99.9% ^*data from raw suppliers

2-(2''-Formyl-4''-nitrophenoxy)caproicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C(=O)O)OC1=C(C=C(C=C1)[N+](=O)[O-])C=O
• Uses: 2-(2'-Formyl-4'-nitrophenoxy)caproic Acid is used in the synthetic preparation of 7-Amino-4,5-dihydrobenzo[f][1,4]oxazepin-3-ones. 2-(2''-Formyl-4''-nitrophenoxy)caproic Acid is used in the synthetic preparation of 7-Amino-4,5-dihydrobenzo[f][1,4]oxazepin-3-ones.

Technology Process of 2-(2-Formyl-4-nitrophenoxy)hexanoic acid

There total 6 articles about 2-(2-Formyl-4-nitrophenoxy)hexanoic acid 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: 95.0%

2-(2-formyl-phenoxy)-hexanoic acid (138320-27-1) → 2-(2-formyl-4-nitrophenoxy)hexanoic acid (335153-21-4)

Guidance literature:

2-(2-formyl-phenoxy)-hexanoic acid; With sulfuric acid; at 5 ℃; for 0.25h;

at 5 ℃; for 2h; Product distribution / selectivity;

Reference yield: 80.0%

methyl 2-(2-formyl-4-nitrophenoxy)hexanoate (335153-23-6) → 2-(2-formyl-4-nitrophenoxy)hexanoic acid (335153-21-4)

Guidance literature:

With sodium hydroxide; Heating;

Reference yield:

methyl 2-bromohexanoate (5445-19-2) → 2-(2-formyl-4-nitrophenoxy)hexanoic acid (335153-21-4)

Guidance literature:

Multi-step reaction with 2 steps

1: 87 percent / K₂CO₃ / dimethylformamide / 3.5 h / 92 - 94 °C

2: 80 percent / NaOH / Heating

With sodium hydroxide; potassium carbonate; In N,N-dimethyl-formamide;

upstream raw materials:

methyl 2-(2-formyl-4-nitrophenoxy)hexanoate

methyl 2-bromohexanoate

5-Nitrosalicylaldehyde

methyl 2-(2-formyl-4-nitrophenoxy)butanoate

Downstream raw materials:

2-(n-butyl)-5-nitrobenzofuran

Refernces

• 1、 Kwiecien. "Synthesis of 2-alkyl-5-nitrobenzofurans via 2-(2-formyl-4-nitrophenoxy) alkanoic acids". . p. 1865 - 1869. Retrieved 2007/10/03.