Methyl 4-nitrobenzimidate

Base Information

• Chemical Name: Methyl 4-nitrobenzimidate
• CAS No.: 52708-02-8
• Molecular Formula: C8H8N2O3
• Molecular Weight: 180.163
• DSSTox Substance ID: DTXSID90401966
• Nikkaji Number: J1.634.872D
• Mol file: 52708-02-8.mol

Synonyms:methyl 4-nitrobenzimidate;52708-02-8;SCHEMBL2151529;SCHEMBL18773358;DTXSID90401966;RBAWZIFNYPAVNC-UHFFFAOYSA-N;4-Nitrobenzimidic acid methyl ester;AKOS010211417

Chemical Property of Methyl 4-nitrobenzimidate

Chemical Property:

• PSA: 78.90000
• LogP: 2.18950
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 180.05349212
• Heavy Atom Count: 13
• Complexity: 204

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Methyl 4-nitrobenzimidate

There total 2 articles about Methyl 4-nitrobenzimidate 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:

methanol (67-56-1) + 4-nitrobenzaldehdye (555-16-8) → 4-nitrobenzimidic acid methyl ester (52708-02-8) + 4-nitrobenzonitrile (619-72-7)

Guidance literature:

With ammonia; oxygen; In water; at 30 ℃; for 48h; under 3750.38 Torr; Autoclave;

DOI:10.1039/c6cy00874g

Reference yield:

→ 4-nitrobenzimidic acid methyl ester (52708-02-8)

Guidance literature:

Bldg.: s. Schaefer, Peters, J.Org.Chem. 26 <1961> 2778, 2780;

DOI:10.1021/jo01066a036

Reference yield: 70.0%

4-nitrobenzimidic acid methyl ester (52708-02-8) → 4-nitrobenzamidine (25412-75-3)

Guidance literature:

With ammonium carbonate; In methanol; at 20 ℃; for 16h; Inert atmosphere;

upstream raw materials:

methanol

4-nitrobenzaldehdye

Downstream raw materials:

2-(4-nitrophenyl)-4,5-dihydro-1,3-thiazole

4-carbomethoxy-2-(4-nitrophenyl)-δ²-thiazoline

N-Phenylcarbamoyl-O-methyl-4-nitro-isobenzamid

4-nitro-1-<5'-<5''-(4'''-methylpiperazin-1'''-yl)benzimidazol-2''-yl>benzimidazol-2'-yl>benzene

Refernces