4-Isopropoxy-3-nitrobenzoic acid

Base Information

• Chemical Name: 4-Isopropoxy-3-nitrobenzoic acid
• CAS No.: 156629-52-6
• Molecular Formula: C10H11NO5
• Molecular Weight: 225.201
• DSSTox Substance ID: DTXSID40577004
• Wikidata: Q82466913
• Mol file: 156629-52-6.mol

Synonyms:156629-52-6;3-Nitro-4-propan-2-yloxybenzoic acid;4-isopropoxy-3-nitrobenzoic acid;3-nitro-4-(propan-2-yloxy)benzoic acid;Benzoic acid, 4-(1-methylethoxy)-3-nitro-;SCHEMBL2550259;DTXSID40577004;AKOS000157445;3-Nitro-4-[(propan-2-yl)oxy]benzoic acid;CS-0208065;G30567;A1-05362

Chemical Property of 4-Isopropoxy-3-nitrobenzoic acid

Chemical Property:

• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 225.06372245
• Heavy Atom Count: 16
• Complexity: 273

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)OC1=C(C=C(C=C1)C(=O)O)[N+](=O)[O-]

Technology Process of 4-Isopropoxy-3-nitrobenzoic acid

There total 3 articles about 4-Isopropoxy-3-nitrobenzoic 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: 98.0%

3-nitro-4-fluorobenzoic acid (453-71-4) + isopropyl alcohol (67-63-0,8013-70-5) → 4-isopropoxy-3-nitrobenzoic acid (156629-52-6)

Guidance literature:

isopropyl alcohol; With sodium hydride; In tetrahydrofuran; mineral oil; at 0 ℃; for 0.25h; Inert atmosphere;

3-nitro-4-fluorobenzoic acid; In tetrahydrofuran; mineral oil; at 0 - 20 ℃; for 3.5h; Inert atmosphere;

DOI:10.1039/c2ob25273b

Reference yield: 91.0%

→ 4-isopropoxy-3-nitrobenzoic acid (156629-52-6)

Guidance literature:

With water; sodium hydroxide; In methanol; at 50 ℃; for 4.5h;

Reference yield: 82.0%

4-isopropoxybenzoic acid (13205-46-4) → 4-isopropoxy-3-nitrobenzoic acid (156629-52-6)

Guidance literature:

With nitric acid; acetic anhydride; at 20 ℃; for 16h;

upstream raw materials:

4-isopropoxybenzoic acid

3-nitro-4-fluorobenzoic acid

isopropyl alcohol

Downstream raw materials:

(4-isopropoxy-3-nitrophenyl)methanol

4-isopropoxy-3-nitrobenzaldehyde

3-(4-Imidazol-1-ylmethyl-phenyl)-5-(4-isopropoxy-3-nitro-phenyl)-[1,2,4]oxadiazole

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