4-Nitrophenyl benzoate

Base Information

• Chemical Name: 4-Nitrophenyl benzoate
• CAS No.: 959-22-8
• Molecular Formula: C13H9 N O4
• Molecular Weight: 243.219
• Hs Code.: 2916310090
• European Community (EC) Number: 917-588-8
• NSC Number: 408882
• UNII: S92HK2U8Z7
• DSSTox Substance ID: DTXSID2061353
• Nikkaji Number: J421.548F
• Wikidata: Q81989427
• ChEMBL ID: CHEMBL3272631
• Mol file: 959-22-8.mol

Synonyms:4-Nitrophenyl benzoate;959-22-8;p-Nitrophenyl benzoate;Benzoic acid, 4-nitrophenyl ester;(4-nitrophenyl) benzoate;Benzoic acid, p-nitrophenyl ester;4-nitrophenylbenzoate;Phenol, p-nitro-, benzoate;benzoic acid 4-nitrophenyl ester;NSC 408882;NSC-408882;AI3-19603;SCHEMBL527544;S92HK2U8Z7;CHEMBL3272631;DTXSID2061353;Benzoic acid,4-nitrophenyl ester;benzoic acid (4-nitrophenyl) ester;MFCD00135494;NSC408882;STL481711;AKOS002276226;CS-0207234;FT-0619260

Chemical Property of 4-Nitrophenyl benzoate

Chemical Property:

• Vapor Pressure: 1.37E-06mmHg at 25°C
• Melting Point: 142-144°C
• Boiling Point: 399.5°Cat760mmHg
• Flash Point: 183.5°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:

99% ^*data from raw suppliers

4-Nitrophenylbenzoate 97% ^*data from reagent suppliers

Safty Information:

• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 4-Nitrophenyl benzoate

There total 83 articles about 4-Nitrophenyl benzoate 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%

4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + benzoyl chloride (98-88-4) → p-nitrophenylbenzoate (959-22-8)

Guidance literature:

With pyridine; at 0 - 20 ℃; Inert atmosphere;

DOI:10.1039/d0cy00912a

Reference yield: 99.0%

4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + benzoic acid (65-85-0,8013-63-6) → p-nitrophenylbenzoate (959-22-8)

Guidance literature:

With TEA; diphenyl (2,3-dihydro-2-thioxo-3-benzoxazolyl)phosphonate; In various solvent(s); for 2h; Ambient temperature;

DOI:10.1246/bcsj.65.1636

Reference yield: 95.0%

4-nitro-phenol (100-02-7,78813-13-5,89830-32-0) + benzyl alcohol (100-51-6,185532-71-2) → p-nitrophenylbenzoate (959-22-8)

Guidance literature:

With oxygen; palladium diacetate; sodium carbonate; 1,3-bis[(2,6-diisopropyl)phenyl]imidazolinium chloride; In 5,5-dimethyl-1,3-cyclohexadiene; at 130 ℃; for 36h;

DOI:10.1016/j.tet.2011.06.060

upstream raw materials:

benzoic acid phenyl ester

benzoic acid ethyl ester

4-nitrobenzenediazonium tetrafluoroborate

4-nitro-phenol

Downstream raw materials:

benzoic acid phenyl ester

p-nitrophenolate

(1-phenylethylidene)(benzoyloxy)amine

4-nitro-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、 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.