2-Nitrobenzoic acid isopropyl ester

Base Information

• Chemical Name: 2-Nitrobenzoic acid isopropyl ester
• CAS No.: 947-80-8
• Molecular Formula: C₁₀H₁₁NO₄
• Molecular Weight: 209.202
• DSSTox Substance ID: DTXSID601307360
• Nikkaji Number: J2.523.756K

Synonyms:1-Methylethyl 2-nitrobenzoate;ISOPROPYL 2-NITROBENZOATE;DTXSID601307360;2-Nitrobenzoic acid isopropyl ester;AKOS002723483;SR-01000273995;SR-01000273995-1;947-80-8

Chemical Property of 2-Nitrobenzoic acid isopropyl ester

Chemical Property:

• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 209.06880783
• Heavy Atom Count: 15
• Complexity: 246

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 2-Nitrobenzoic acid isopropyl ester

There total 2 articles about 2-Nitrobenzoic acid isopropyl 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: 66.0%

carbon monoxide (201230-82-2) + 2-nitrophenyl bromide (577-19-5) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl 2-nitrobenzoate (947-80-8)

Guidance literature:

With palladium diacetate; caesium carbonate; 1,3,5,7-tetramethyl-8-phenyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane; In N,N-dimethyl-formamide; at 80 ℃; under 2327.23 Torr;

DOI:10.1016/j.tetlet.2009.04.105

Reference yield: 45.0%

ortho-nitrobenzoic acid (552-16-9,104810-18-6) + isopropyl alcohol (67-63-0,8013-70-5) → isopropyl 2-nitrobenzoate (947-80-8)

Guidance literature:

With Oxone; In toluene; at 80 ℃; for 48h; Green chemistry;

DOI:10.1039/c8ob02539h

Reference yield: 75.9%

isopropyl 2-nitrobenzoate (947-80-8) → propan-2-yl 2-aminobenzoate (18189-02-1)

Guidance literature:

With platinum(IV) oxide; hydrogen; In isopropyl alcohol;

DOI:10.1135/cccc19960751

upstream raw materials:

carbon monoxide

2-nitrophenyl bromide

isopropyl alcohol

ortho-nitrobenzoic acid

Downstream raw materials:

propan-2-yl 2-aminobenzoate

C₁₆H₁₇N₃O₂

C₁₇H₁₇NO₆S

C₁₇H₁₇NO₆S

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