Benzoic acid, 3-nitrophenyl ester

Base Information

• Chemical Name: Benzoic acid, 3-nitrophenyl ester
• CAS No.: 1523-13-3
• Molecular Formula: C13H9NO4
• Molecular Weight: 243.219
• DSSTox Substance ID: DTXSID90372788
• Nikkaji Number: J604.233C
• Wikidata: Q82160667
• Mol file: 1523-13-3.mol

Synonyms:Benzoic acid, 3-nitrophenyl ester;1523-13-3;m-nitrophenyl benzoate;3-nitrophenyl benzoate;SCHEMBL1546357;Benzoic acid 3-nitrophenyl ester;DTXSID90372788;JWLQSDXEKWFFBU-UHFFFAOYSA-N;AKOS003496154

Chemical Property of Benzoic acid, 3-nitrophenyl ester

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 243.05315777
• Heavy Atom Count: 18
• Complexity: 307

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)OC2=CC=CC(=C2)[N+](=O)[O-]

Technology Process of Benzoic acid, 3-nitrophenyl ester

There total 18 articles about Benzoic acid, 3-nitrophenyl 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: 100.0%

meta-nitrophenol (554-84-7) + 2,4-dinitrophenyl benzoate (1523-15-5) → 3-nitrophenyl benzoate (1523-13-3) + potassium 2,4-dinitrophenolate (14314-69-3)

Guidance literature:

With potassium hydrogencarbonate; In N,N-dimethyl-formamide; at 25 ℃; for 5h;

DOI:10.1134/S1070428011060030

Reference yield: 100.0%

potassium-3-nitrophenolate (3118-78-3) + 2,4-dinitrophenyl benzoate (1523-15-5) → 3-nitrophenyl benzoate (1523-13-3) + potassium 2,4-dinitrophenolate (14314-69-3)

Guidance literature:

In N,N-dimethyl-formamide; at 20 ℃; for 0.5h;

DOI:10.1134/S1070428011060030

Reference yield: 99.0%

meta-nitrophenol (554-84-7) + benzoic acid (65-85-0,8013-63-6) → 3-nitrophenyl benzoate (1523-13-3)

Guidance literature:

With iodine; triethylamine; triphenylphosphine; In dichloromethane; at 0 - 20 ℃; for 0.333333h;

DOI:10.1016/j.tetlet.2016.03.105

upstream raw materials:

meta-nitrophenol

benzoyl chloride

iodobenzene

carbon monoxide

Downstream raw materials:

meta-nitrophenol

benzoic acid

benzyl alcohol

3-nitrophenyl methane sulfonate

Refernces

• 1、 Dong, Jianyu,Chen, Xiuling,Ji, Fangyan,Liu, Lixin,Su, Lebin,Mo, Min,Tang, Jian-Sheng,Zhou, Yongbo. "Copper-mediated simple and direct aerobic oxidative esterification of arylacetonitriles with alcohols/phenols". . . Retrieved 2020/10/20.
• 2、 Gautam, Prashant,Kathe, Prasad,Bhanage, Bhalchandra M.. "Pd/C catalyzed phenoxycarbonylation using: N -formylsaccharin as a CO surrogate in propylene carbonate, a sustainable solvent". supporting information. p. 823 - 830. Retrieved 2017/08/15.