p-Nitrobenzyl benzoate

Base Information

• Chemical Name: p-Nitrobenzyl benzoate
• CAS No.: 4457-41-4
• Molecular Formula: C14H11NO4
• Molecular Weight: 257.246
• European Community (EC) Number: 635-188-9
• NSC Number: 130934
• UNII: 2INN7JCA39
• DSSTox Substance ID: DTXSID50196225
• Nikkaji Number: J475.472G
• Wikidata: Q63392422
• ChEMBL ID: CHEMBL356869
• Mol file: 4457-41-4.mol

Synonyms:4-Nitrobenzyl benzoate;p-Nitrobenzyl benzoate;(4-nitrophenyl)methyl benzoate;p-Nitrobenzyl alcohol benzoate;4457-41-4;4-Nitrobenzenemethanol butyrate;CCRIS 7964;Benzenemethanol, 4-nitro-, benzoate (ester);2INN7JCA39;CHEMBL356869;Benzoic acid 4-nitro-benzyl ester;Benzyl alcohol, p-nitro-, benzoate;NSC-130934;UNII-2INN7JCA39;SCHEMBL8358751;DTXSID50196225;BDBM50479181;NSC130934;STK388809;AKOS003650562;NSC 130934;LS-43121;Benzenemethanol, 4-nitro-, benzoate (ester) (9CI);Q63392422

Chemical Property of p-Nitrobenzyl benzoate

Chemical Property:

• Vapor Pressure: 4.42E-07mmHg at 25°C
• Boiling Point: 414.5°Cat760mmHg
• Flash Point: 184.9°C
• Density: 1.287g/cm³
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 257.06880783
• Heavy Atom Count: 19
• Complexity: 312

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)OCC2=CC=C(C=C2)[N+](=O)[O-]

Technology Process of p-Nitrobenzyl benzoate

There total 36 articles about p-Nitrobenzyl 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-nitrobenzyl chloride (619-73-8) + tert-butyl 2-benzamidonicotinate → 4-nitrobenzyl benzoate (4457-41-4)

Guidance literature:

With t-butyl nicotinate; zinc diacetate; at 40 ℃; for 24h; chemoselective reaction;

DOI:10.1021/acscatal.7b02599

Reference yield: 99.0%

4-nitrobenzyl chloride (619-73-8) + benzoic acid anhydride (93-97-0) → 4-nitrobenzyl benzoate (4457-41-4)

Guidance literature:

With bismuth(lll) trifluoromethanesulfonate; In acetonitrile; for 0.666667h; Heating;

DOI:10.1016/S0040-4020(01)00521-X

Reference yield: 97.0%

4-nitrobenzyl trimethylsilyl ether (14856-73-6) + benzoic acid anhydride (93-97-0) → 4-nitrobenzyl benzoate (4457-41-4)

Guidance literature:

bismuth(lll) trifluoromethanesulfonate; In acetonitrile; for 0.75h; Heating;

DOI:10.1007/s706-002-8249-1

upstream raw materials:

benzoic acid

Potassium benzoate

1-bromomethyl-4-nitro-benzene

4-nitrobenzyl chloride

Downstream raw materials:

C₁₆H₁₅NO₃

propargyl benzoate

benzoic acid

4-nitrobenzyl chloride