Benzyl 4-Nitrobutanoate

Base Information

• Chemical Name: Benzyl 4-Nitrobutanoate
• CAS No.: 138742-21-9
• Molecular Formula: C11H13NO4
• Molecular Weight: 223.229
• DSSTox Substance ID: DTXSID001308160
• Nikkaji Number: J1.816.866I
• Mol file: 138742-21-9.mol

Synonyms:138742-21-9;Butanoic acid, 4-nitro-, phenylmethyl ester;Benzyl 4-Nitrobutanoate;Phenylmethyl 4-nitrobutanoate;SCHEMBL9548371;DTXSID001308160;MFCD32642368;SY266602

Chemical Property of Benzyl 4-Nitrobutanoate

Chemical Property:

• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 223.08445790
• Heavy Atom Count: 16
• Complexity: 231

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Benzyl 4-Nitrobutanoate

There total 1 articles about Benzyl 4-Nitrobutanoate 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: 99.0%

nitromethane (75-52-5) + benzylacrylate (2495-35-4,25036-21-9) → benzyl γ-nitrobutanoate (138742-21-9)

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; at 0 ℃; for 2h;

DOI:10.1016/j.tetlet.2015.10.017

Reference yield: 86.0%

tert-Butyl acrylate (1663-39-4,25232-27-3) + benzyl γ-nitrobutanoate (138742-21-9) → di-tert-butyl 4-(2-benzyloxycarbonylethyl)-4-nitroheptanedioate (479587-06-9)

Guidance literature:

With N-benzyl-trimethylammonium hydroxide; In tetrahydrofuran; methanol; at 25 ℃; for 16h;

DOI:10.1021/ma034319q

Reference yield: 78.0%

(±)-benzyl (3-(5-oxo-2,5-dihydrofuran-2-yl)propyl)carbamate + benzyl γ-nitrobutanoate (138742-21-9) → trans-benzyl 4-(2-(3-(((benzyloxy)carbonyl)amino)propyl)-5-oxotetrahydrofuran-3-yl)-4-nitrobutanoate

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In neat (no solvent); at 20 ℃; for 12h;

DOI:10.1016/j.tetlet.2015.10.017

upstream raw materials:

nitromethane

benzylacrylate

Downstream raw materials:

di-tert-butyl 4-(2-benzyloxycarbonylethyl)-4-nitroheptanedioate

4-(2-benzyloxycarbonylethyl)-4-nitroheptanedioic acid

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