2-Benzyloxy-3-nitro-benzoic Acid Benzyl Ester

Base Information

• Chemical Name: 2-Benzyloxy-3-nitro-benzoic Acid Benzyl Ester
• CAS No.: 217095-89-1
• Molecular Formula: C21H17NO5
• Molecular Weight: 363.36300
• DSSTox Substance ID: DTXSID40582951
• Wikidata: Q82474462
• Mol file: 217095-89-1.mol

Synonyms:2-Benzyloxy-3-nitro-benzoic Acid Benzyl Ester;217095-89-1;Benzyl 2-(Benzyloxy)-3-nitrobenzoate;Benzyl 3-nitro-2-phenylmethoxybenzoate;2-Benzyloxy-3-nitro-benzoicAcid-13C6BenzylEster;1330265-54-7;starbld0018867;2-benzyloxy-3-nitrobenzoic acid benzyl ester;SCHEMBL6276517;DTXSID40582951;PASQATSQCXYGQJ-UHFFFAOYSA-N;benzyl 2-benzyloxy-3-nitrobenzoate;J-014251

Chemical Property of 2-Benzyloxy-3-nitro-benzoic Acid Benzyl Ester

Chemical Property:

• Boiling Point: 543.7±40.0 °C(Predicted)
• PSA: 81.35000
• Density: 1.276±0.06 g/cm3(Predicted)
• LogP: 5.05400
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 7
• Exact Mass: 363.11067264
• Heavy Atom Count: 27
• Complexity: 480

Purity/Quality:

95% ^*data from raw suppliers

2-Benzyloxy-3-nitro-benzoicAcidBenzylEster ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)COC2=C(C=CC=C2[N+](=O)[O-])C(=O)OCC3=CC=CC=C3
• Uses: Antimycin intermediate.

Technology Process of 2-Benzyloxy-3-nitro-benzoic Acid Benzyl Ester

There total 1 articles about 2-Benzyloxy-3-nitro-benzoic Acid Benzyl Ester 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: 67.0%

3-nitrosalicylic acid (85-38-1) + benzyl bromide (100-39-0) → benzyl 2-benzyloxy-3-nitrobenzoate (217095-89-1)

Guidance literature:

3-nitrosalicylic acid; With potassium carbonate; In N,N-dimethyl-formamide; at 20 ℃; for 0.0833333h;

benzyl bromide; In N,N-dimethyl-formamide; at 70 ℃; for 39h;

DOI:10.1002/anie.201402750

Reference yield: 99.0%

benzyl 2-benzyloxy-3-nitrobenzoate (217095-89-1) → benzyl 3-nitro-2-hydroxybenzoate (1058162-02-9)

Guidance literature:

With trifluoroacetic acid; In toluene; at 20 ℃; for 1.5h;

DOI:10.1002/anie.201402750

Reference yield:

benzyl 2-benzyloxy-3-nitrobenzoate (217095-89-1) → benzyl 2-{[(2'R)-1'-methoxy-1'-oxopropan-2’-yl]amino}-3-nitrobenzoate (1644598-67-3)

Guidance literature:

Multi-step reaction with 3 steps

1: trifluoroacetic acid / toluene / 1.5 h / 20 °C

2: triethylamine / dichloromethane / 3 h / 0 - 20 °C

3: caesium carbonate / toluene / 19 h / 85 °C

With caesium carbonate; triethylamine; trifluoroacetic acid; In dichloromethane; toluene;

DOI:10.1002/anie.201402750

upstream raw materials:

3-nitrosalicylic acid

benzyl bromide

Downstream raw materials:

benzyl 2-{[(2'R)-1'-methoxy-1'-oxopropan-2’-yl]amino}-3-nitrobenzoate

benzyl (3R)-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxylate

benzyl 3-nitro-2-hydroxybenzoate

benzyl 3-nitro-2-{[(trifluoromethyl)sulfonyl]oxy}benzoate

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