Benzoic acid, 4-chloro-3-nitro-, phenyl ester

Base Information

• Chemical Name: Benzoic acid, 4-chloro-3-nitro-, phenyl ester
• CAS No.: 41263-73-4
• Molecular Formula: C₁₃H₈ClNO₄
• Molecular Weight: 277.664
• DSSTox Substance ID: DTXSID101255134
• Nikkaji Number: J832.972I
• Mol file: 41263-73-4.mol

Synonyms:phenyl 4-chloro-3-nitrobenzoate;Benzoic acid, 4-chloro-3-nitro-, phenyl ester;41263-73-4;SCHEMBL11731876;DTXSID101255134;STK699182;AKOS002936273;4-Chloro-3-nitrobenzoic acid phenyl ester

Chemical Property of Benzoic acid, 4-chloro-3-nitro-, phenyl ester

Chemical Property:

• XLogP3: 3.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 277.0141854
• Heavy Atom Count: 19
• Complexity: 338

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of Benzoic acid, 4-chloro-3-nitro-, phenyl ester

There total 4 articles about Benzoic acid, 4-chloro-3-nitro-, phenyl 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: 4.0%

4-chloro-3-nitro-benzoyl chloride (38818-50-7) + phenol (108-95-2,27073-41-2) → phenyl 4-chloro-3-nitrobenzoate (41263-73-4)

Guidance literature:

With pyridine; at 90 ℃; for 0.666667h;

DOI:10.1021/tx960137w

Reference yield:

4-chloro-3-nitrobenzoate (96-99-1) → phenyl 4-chloro-3-nitrobenzoate (41263-73-4)

Guidance literature:

Multi-step reaction with 2 steps

1: phosphorous pentachloride / 2 h / 80 °C

2: 4 percent / pyridine / 0.67 h / 90 °C

With pyridine; phosphorus pentachloride;

DOI:10.1021/tx960137w

Reference yield:

phenolate (3229-70-7,42428-36-4) + 4-Chloro-3-nitro-benzoic acid 4-nitro-phenyl ester (193606-98-3) → phenyl 4-chloro-3-nitrobenzoate (41263-73-4) + p-nitrophenolate (14609-74-6) + 4-chloro-3-nitrobenzoate

Guidance literature:

With KHCO₃ buffer; potassium chloride; In water; acetonitrile; at 25 ℃; pH=9.96; Kinetics;

upstream raw materials:

phenolate

4-Chloro-3-nitro-benzoic acid 4-nitro-phenyl ester

4-chloro-3-nitro-benzoyl chloride

phenol