Methyl 3-chloro-2-nitrobenzoate

Base Information

• Chemical Name: Methyl 3-chloro-2-nitrobenzoate
• CAS No.: 42087-81-0
• Molecular Formula: C8H6ClNO4
• Molecular Weight: 215.593
• Hs Code.: 2916399090
• DSSTox Substance ID: DTXSID70479668
• Nikkaji Number: J2.143.336E
• Wikidata: Q82313812
• Mol file: 42087-81-0.mol

Synonyms:METHYL 3-CHLORO-2-NITROBENZOATE;42087-81-0;3-Chloro-2-nitro-benzoic acid methyl ester;MFCD04038813;METHYL3-CHLORO-2-NITROBENZOATE;3-chloro-2-nitrobenzoic acid methyl ester;benzoic acid, 3-chloro-2-nitro-, methyl ester;SCHEMBL2211359;DTXSID70479668;AMY14326;AKOS015848562;BS-17057;SY148039;CS-0150893;FT-0726554;D94945;EN300-128907;A852486

Chemical Property of Methyl 3-chloro-2-nitrobenzoate

Chemical Property:

• PSA: 72.12000
• LogP: 2.55800
• Storage Temp.: Room temperature.
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 214.9985354
• Heavy Atom Count: 14
• Complexity: 240

Purity/Quality:

98% ^*data from raw suppliers

Methyl3-chloro-2-nitrobenzoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 3-chloro-2-nitrobenzoate

There total 7 articles about Methyl 3-chloro-2-nitrobenzoate 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: 99.0%

3-chloro-2-nitro-benzoic acid (4771-47-5) + methyl iodide (74-88-4) → 3-chloro-2-nitro-benzoic acid methyl ester (42087-81-0)

Guidance literature:

With potassium carbonate; In N,N-dimethyl-formamide; at 40 ℃; for 1h;

DOI:10.1021/jo070740r

Reference yield: 99.0%

diazomethane (186581-53-3,908094-01-9,334-88-3) + 3-chloro-2-nitro-benzoic acid (4771-47-5) → 3-chloro-2-nitro-benzoic acid methyl ester (42087-81-0)

Guidance literature:

In diethyl ether; Inert atmosphere;

DOI:10.1002/ejic.201201387

Reference yield: 89.0%

3-chloro-2-nitro-benzoic acid (4771-47-5) + dimethyl sulfate (77-78-1) → 3-chloro-2-nitro-benzoic acid methyl ester (42087-81-0)

Guidance literature:

With potassium carbonate; In acetone; for 0.5h; Heating;

DOI:10.1016/S0968-0896(99)00101-7

upstream raw materials:

3-chloro-2-nitro-benzoic acid

dimethyl sulfate

methyl iodide

diazomethyl-trimethyl-silane

Downstream raw materials:

3-chloro-2-nitrobenzaldehyde

7-chloro-3-hydroxybenzothiophene-2-carboxylic acid

3-(methylamino)-2-nitrobenzoic acid

methyl 2-amino-3-(methylamino)benzoate

Refernces

• 1、 -. "METHOD FOR PRODUCING NITROBENZENE COMPOUND". Paragraph 0163-0164. . Retrieved 2014/06/24.
• 2、 Hansen, Finn K.,Khankischpur, Mehdi,Tolaymat, Ibrahim,Mesaros, Renata,Dannhardt, Gerd,Geffken, Detlef. "Efficient synthesis and 5-LOX/COX-inhibitory activity of some 3-hydroxybenzo[b]thiophene-2-carboxylic acid derivatives". scheme or table. p. 5031 - 5034. Retrieved 2012/08/28.