Phenyl 4-nitrobenzoate

Base Information

• Chemical Name: Phenyl 4-nitrobenzoate
• CAS No.: 1429-05-6
• Molecular Formula: C13H9 N O4
• Molecular Weight: 243.219
• Hs Code.: 2916399090
• European Community (EC) Number: 683-479-4
• NSC Number: 41380
• DSSTox Substance ID: DTXSID80162216
• Nikkaji Number: J232.164E
• Wikidata: Q83030808
• Mol file: 1429-05-6.mol

Synonyms:phenyl 4-nitrobenzoate;1429-05-6;Benzoic acid, 4-nitro-, phenyl ester;P-NITROBENZOIC ACID PHENYL ESTER;4-Nitro-benzoic acid phenyl ester;4-Nitrobenzoic acid, phenyl ester;AI3-09001;Oprea1_346107;SCHEMBL5973956;DTXSID80162216;LUSSRKMAXZEBEC-UHFFFAOYSA-N;NSC41380;Benzoic acid, p-nitro-,phenyl ester;Ethyl2-cyano-3,3-diphenylpropenoate;NSC 41380;NSC-41380;STK046401;AKOS000491031;AKOS015964782;AC-21025;CS-0337279;FT-0743057;SR-01000389172;SR-01000389172-1

Chemical Property of Phenyl 4-nitrobenzoate

Chemical Property:

• Vapor Pressure: 4.65E-07mmHg at 25°C
• Boiling Point: 413.9°C at 760 mmHg
• Flash Point: 192.6°C
• PSA: 72.12000
• Density: 1.316g/cm³
• LogP: 3.33720
• 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: 299

Purity/Quality:

98%min ^*data from raw suppliers

4-NITRO-BENZOIC ACID PHENYL ESTER Aldrich ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Phenyl 4-nitrobenzoate

There total 38 articles about Phenyl 4-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: 98.0%

phenol (108-95-2,27073-41-2) + 4-nitro-benzoic acid (62-23-7) → phenyl 4-nitrobenzoate (1429-05-6)

Guidance literature:

With potassium carbonate; In ethyl acetate; for 2h; Heating;

DOI:10.1016/j.tet.2007.10.011

Reference yield: 95.0%

4-nitrobenzaldehdye (555-16-8) + phenylboronic acid (98-80-6) → phenyl 4-nitrobenzoate (1429-05-6)

Guidance literature:

With oxygen; caesium carbonate; 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride; In toluene; at 31 - 33 ℃; for 6h; Air atmosphere;

DOI:10.1039/c1ob06566a

Reference yield: 95.0%

4-nitrobenzoic acid 2-pyridinyl ester (5366-37-0) + phenol (108-95-2,27073-41-2) → phenyl 4-nitrobenzoate (1429-05-6)

Guidance literature:

With potassium carbonate; In 1,4-dioxane; at 60 ℃; for 48h; Green chemistry;

DOI:10.1039/c8ra04984j

upstream raw materials:

4-nitro-benzoyl chloride

phenol

4-nitro-benzoic acid

1,2-dihydro-2-phenoxycarbonylisoquinoline-1-carbonitrile

Downstream raw materials:

4-nitro-N-(1,3-thiazol-2-yl)benzamide

N-(3-nitrophenyl)-4-nitro-benzamide

N-dodecyl-p-nitrobenzamide

phenol

Refernces

• 1、 Zheng, Lei,Sun, Chen,Xu, Wenhao,Dushkin, Alexandr V.,Polyakov, Nikolay,Su, Weike,Yu, Jingbo. "Mechanically induced solvent-free esterification method at room temperature". . p. 5080 - 5085. Retrieved 2021/02/05.
• 2、 ?ztürk, Mehmet,Demirta?, Ibrahim,Iyido?an, Ay?egül Karakü?ük,Kur?un Aktar, Bedriye Seda,Oru?-Emre, Emine El?in,S?cak, Yusuf,Tok, Tu?ba Ta?k?n,Ya?l?o?lu, Ayse ?ahin. "Designing heterocyclic chalcones, benzoyl/sulfonyl hydrazones: An insight into their biological activities and molecular docking study". . . Retrieved 2020/03/25.