4-Nitrobenzyl acetate

Base Information

• Chemical Name: 4-Nitrobenzyl acetate
• CAS No.: 619-90-9
• Molecular Formula: C9H9 N O4
• Molecular Weight: 195.175
• Hs Code.: 2915390090
• European Community (EC) Number: 210-618-4
• NSC Number: 403575
• DSSTox Substance ID: DTXSID6060711
• Nikkaji Number: J31.542G
• Wikidata: Q81989164
• ChEMBL ID: CHEMBL152956
• Mol file: 619-90-9.mol

Synonyms:4-Nitrobenzyl acetate;619-90-9;p-Nitrobenzyl acetate;Acetic Acid 4-Nitrobenzyl Ester;(4-nitrophenyl)methyl acetate;ACETIC ACID 4-NITROBENZYL;Benzenemethanol, 4-nitro-, acetate (ester);Acetic acid, p-nitrobenzyl ester;p-Nitrobenzylacetate;Benzyl alcohol, p-nitro-, acetate;4-Nitro-benzenemethanol acetate;CCRIS 7962;Benzyl alcohol, p-nitro-, acetate(ester);Acetic acid 4-nitro-benzyl ester;(4-nitrobenzyl) acetate;EINECS 210-618-4;NSC 403575;AI3-08860;Benzenemethanol, 4-nitro-, 1-acetate;BENZYL ALCOHOL, p-NITRO-, ACETATE (ester);4-nitrobenzylacetate;Benzyl alcohol, acetate(ester);CHEMBL152956;SCHEMBL4567587;Acetic acid,4-nitrobenzyl ester;DTXSID6060711;Benzenemethanol, acetate (ester);Benzenemethanol, 4-nitro-, acetate;MFCD00024781;NSC403575;AKOS015917424;NSC-403575;AS-30971;LS-43120;A0039;CS-0206762;FT-0602385;A833522

Chemical Property of 4-Nitrobenzyl acetate

Chemical Property:

• Melting Point: 78°C
• Refractive Index: 1.5700 (estimate)
• Boiling Point: 331.83°C (rough estimate)
• Flash Point: 141.4oC
• PSA: 72.12000
• Density: 1.3544 (rough estimate)
• LogP: 2.18110
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 195.05315777
• Heavy Atom Count: 14
• Complexity: 215

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-Nitrobenzyl Acetate >98.0%(N) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OCC1=CC=C(C=C1)[N+](=O)[O-]

Technology Process of 4-Nitrobenzyl acetate

There total 76 articles about 4-Nitrobenzyl acetate 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-nitrobenzyl chloride (619-73-8) + acetyl chloride (75-36-5) → 4-nitrobenzyl acetate (619-90-9)

Guidance literature:

With triethylamine; In dichloromethane; at 20 ℃; for 3h;

DOI:10.1039/b101712h

Reference yield: 99.0%

4-nitrobenzyl chloride (619-73-8) + acetic anhydride (108-24-7) → 4-nitrobenzyl acetate (619-90-9)

Guidance literature:

K5; In acetonitrile; at 20 ℃; for 0.25h;

DOI:10.1007/s007060200010

Reference yield: 99.0%

4-nitrobenzyl chloride (619-73-8) + ethyl acetate (141-78-6) → 4-nitrobenzyl acetate (619-90-9)

Guidance literature:

With C₁₂F₁₈O₁₃Zn₄; for 18h; Reflux; Inert atmosphere;

DOI:10.1055/s-0029-1217335

upstream raw materials:

4-nitrobenzyl chloride

acetic acid-(1-methoxy-vinyl ester)

trifluoroacetic anhydride

1-methyl-4-nitrobenzene

Downstream raw materials:

2-chloro-3-(4-nitro-phenyl)-propionic acid methyl ester

2.3.3-Trichlor-1--propen-(2)

acetic acid 4-nitro-3-trimethylsilanylmethyl-benzyl ester

2-(p-nitrophenyl)-1-phenylethanol

Refernces

• 1、 Qiu, Jiaqi,Meng, Fuliang,Wang, Maolin,Huang, Jinjin,Wang, Chengzhan,Li, Xiao,Yang, Guang,Hua, Zan,Chen, Tao. "Recyclable DMAP-Functionalized polymeric nanoreactors for highly efficient acylation of alcohols in aqueous systems". . . Retrieved 2021/03/30.
• 2、 Shahnavaz, Zohreh,Zaharani, Lia,Khaligh, Nader Ghaffari,Mihankhah, Taraneh,Johan, Mohd Rafie. "Synthesis, Characterisation, and Determination of Physical Properties of New Two-Protonic Acid Ionic Liquid and its Catalytic Application in the Esterification". . p. 165 - 172. Retrieved 2020/10/26.