Tert-butyl 4-nitrobenzoate

Base Information

• Chemical Name: Tert-butyl 4-nitrobenzoate
• CAS No.: 19756-72-0
• Molecular Formula: C11H13 N O4
• Molecular Weight: 223.229
• Hs Code.: 2916399090
• NSC Number: 137175
• DSSTox Substance ID: DTXSID10300482
• Nikkaji Number: J646.627C
• Wikidata: Q82043565
• Mol file: 19756-72-0.mol

Synonyms:tert-butyl 4-nitrobenzoate;19756-72-0;Benzoic acid, 4-nitro-, 1,1-dimethylethyl ester;MFCD00969412;tert-Butyl p-nitrobenzoate;NSC137175;t-butyl p-nitrobenzoate;CBMicro_003784;tert-butyl 4-nitro-benzoate;SCHEMBL2616111;DTXSID10300482;ADMFDTHMUXRMJQ-UHFFFAOYSA-N;SMSF0013537;4-nitrobenzoic acid tert-butyl ester;AB1299;4-nitro-benzoic acid tert-butyl ester;AKOS003670886;CB05926;NSC-137175;AS-67374;SY045547;BIM-0003839.P001;CS-0060895;FT-0637894;A813922;A814167;SR-01000226912;SR-01000226912-1

Chemical Property of Tert-butyl 4-nitrobenzoate

Chemical Property:

• Vapor Pressure: 0.000194mmHg at 25°C
• Boiling Point: 328.1°Cat760mmHg
• Flash Point: 139.5°C
• PSA: 72.12000
• Density: 1.182g/cm³
• LogP: 3.07330
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 223.08445790
• Heavy Atom Count: 16
• Complexity: 269

Purity/Quality:

98% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Tert-butyl 4-nitrobenzoate

There total 21 articles about Tert-butyl 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: 100.0%

tert-butyl alcohol (75-65-0) + 4-nitro-benzoic acid (62-23-7) → tert-butyl 4-nitrobenzoate (19756-72-0)

Guidance literature:

With pyridine; p-toluenesulfonyl chloride; at 0 - 20 ℃; for 18h;

DOI:10.1016/S0968-0896(00)00135-8

Reference yield: 95.0%

isobutene (115-11-7,15220-85-6) + 4-nitro-benzoic acid (62-23-7) → tert-butyl 4-nitrobenzoate (19756-72-0)

Guidance literature:

With sulfuric acid; In dichloromethane; at 20 ℃;

DOI:10.1016/S0040-4039(99)01400-8

Reference yield: 93.0%

2-tert-butoxypyridine (83766-88-5) + 4-nitro-benzoic acid (62-23-7) → tert-butyl 4-nitrobenzoate (19756-72-0)

Guidance literature:

With boron trifluoride diethyl etherate; In toluene; at 20 ℃; for 0.5h;

DOI:10.1016/j.tet.2018.05.050

upstream raw materials:

4-nitro-benzoyl chloride

tert-butyl alcohol

isobutene

4-nitro-benzoic acid

Downstream raw materials:

tert-butyl 4-aminobenzoate

tert-butyl 4-nitrosobenzoate

4,4'-(carbonylbis(azanediyl))dibenzoic acid

1,3-bis(4-(3-(4-(pyrrolidin-1-yl)butanamido)phenylcarbamoyl)phenyl)urea

Refernces

• 1、 Barja, Beatriz C.,Bruttomesso, Andrea C.,Eliseeva, Svetlana V.,Petoud, Stéphane,Ramírez, Javier A.,Trupp, Leandro,Vardé, Mariana. "Innovative Multipodal Ligands Derived from Tr?ger's Bases for the Sensitization of Lanthanide(III) Luminescence". supporting information. p. 16900 - 16909. Retrieved 2020/11/30.
• 2、 Theodorou, Vassiliki,Alagiannis, Michalis,Ntemou, Nikoleta,Brentas, Alexios,Voulgari, Pinelopi,Polychronidou, Vasiliki,Gogou, Marina,Giannelos, Marios,Skobridis, Konstantinos. "Mild alkaline hydrolysis of hindered esters in non-aqueous solution". . p. 308 - 319. Retrieved 2018/11/26.