Butyl 4-nitrobenzoate

Base Information

• Chemical Name: Butyl 4-nitrobenzoate
• CAS No.: 120-48-9
• Molecular Formula: C11H13 N O4
• Molecular Weight: 223.229
• Hs Code.: 2916399090
• European Community (EC) Number: 204-400-8
• DSSTox Substance ID: DTXSID90152643
• Nikkaji Number: J46.699I
• Wikidata: Q63392734
• Mol file: 120-48-9.mol

Synonyms:Butyl 4-nitrobenzoate;120-48-9;n-Butyl 4-nitrobenzoate;Benzoic acid, 4-nitro-, butyl ester;EINECS 204-400-8;AI3-19144;4-Nitrobenzoic acid butyl;SCHEMBL3391559;4-Nitrobenzoic acid, butyl ester;DTXSID90152643;MFCD00012362;AKOS017282966;FT-0631692;A21074;W-109445;Q63392734

Chemical Property of Butyl 4-nitrobenzoate

Chemical Property:

• Vapor Pressure: 0.000702mmHg at 25°C
• Melting Point: 35-39 °C(lit.)
• Refractive Index: 1.4960 (estimate)
• Boiling Point: 160 °C/8 mmHg(lit.)
• Flash Point: 148.5°C
• PSA: 72.12000
• Density: 1.183g/cm³
• LogP: 3.07490
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 223.08445790
• Heavy Atom Count: 16
• Complexity: 241

Purity/Quality:

99% ^*data from raw suppliers

BUTYL-4-NITROBENZOATE 99.00% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Butyl 4-nitrobenzoate

There total 42 articles about 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: 99.1%

butan-1-ol (71-36-3) + 4-nitro-benzoic acid (62-23-7) → butyl p-nitrobenzoate (120-48-9)

Guidance literature:

With sulfuric acid; at 120 ℃; for 12h;

Reference yield: 99.0%

4-nitrobenzoic acid methyl ester (619-50-1) + butan-1-ol (71-36-3) → butyl p-nitrobenzoate (120-48-9)

Guidance literature:

With Zn₄(OCOCF₃)6O; In di-isopropyl ether; for 40h; Heating;

DOI:10.1021/jo800625v

Reference yield: 99.0%

1-bromo-butane (109-65-9) + 4-nitro-benzoic acid (62-23-7) → butyl p-nitrobenzoate (120-48-9)

Guidance literature:

With triethylamine; for 1h; Heating; Inert atmosphere; Ionic liquid;

DOI:10.3906/kim-0904-39

upstream raw materials:

4-nitro-benzoyl chloride

butan-1-ol

4-nitro-benzoic acid

diazobutane

Downstream raw materials:

4-amino-benzoic acid butyl ester

quinoline

2-hydroxyethyl 4-nitrobenzoate

2-(4-Nitrophenyl)-4,5-dihydrooxazole

Refernces

• 1、 McNulty, James,Cheekoori, Sreedhar,Nair, Jerald J.,Larichev, Vladimir,Capretta, Alfredo,Robertson, Al J.. "A mild esterification process in phosphonium salt ionic liquid". . p. 3641 - 3644. Retrieved 2005.
• 2、 Zaki. "-". . p. 983. Retrieved 1928.
• 3、 Flynn,Yalkowsky. "". . p. 838,839. Retrieved 1972.
• 4、 He, Zhiwei,Huang, Kun,Song, Chunmei,Wang, Huaqing,Yu, Haitao,Zhang, Li. "Encapsulation of heteropolyacids within hollow microporous polymer nanospheres for sustainable esterification reaction". . . Retrieved 2021/10/25.
• 5、 Hosseini-Sarvari, Mona,Akrami, Zahra. "Solar and visible-light active nano Ni/g-C3N4photocatalyst for carbon monoxide (CO) and ligand-free carbonylation reactions". . p. 956 - 969. Retrieved 2021/02/26.