3-Carbamoylbenzoic acid

Base Information

• Chemical Name: 3-Carbamoylbenzoic acid
• CAS No.: 4481-28-1
• Molecular Formula: C8H7NO3
• Molecular Weight: 165.148
• Hs Code.: 2924299090
• European Community (EC) Number: 816-167-5
• UNII: 86ZTG9TZOB
• DSSTox Substance ID: DTXSID30196309
• Nikkaji Number: J691.023H
• Wikidata: Q27122213
• Metabolomics Workbench ID: 57533
• Mol file: 4481-28-1.mol

Synonyms:3-carbamoylbenzoic acid;4481-28-1;3-(Aminocarbonyl)benzoic acid;Isophthalamic acid;Benzoic acid, 3-(aminocarbonyl)-;3-Carboxamidobenzoic acid;UNII-86ZTG9TZOB;86ZTG9TZOB;MFCD04118098;3-Carbamoylbenzoicacid;isophthalic amide;3-carboxybenzamide;m-carbamoylbenzoic acid;3-Carboxyamidobenzoic acid;SCHEMBL46891;CHEBI:50737;DTXSID30196309;FVUKYCZRWSQGAS-UHFFFAOYSA-N;3-carboxamidobenzoic acid, AldrichCPR;AKOS009163818;BS-13640;SY107091;CS-0149777;EN300-30464;C75212;A872464;Q27122213;Z295886826

Chemical Property of 3-Carbamoylbenzoic acid

Chemical Property:

• Vapor Pressure: 6.38E-07mmHg at 25°C
• Melting Point: >280°C (dec.)
• Boiling Point: 394.2°C at 760 mmHg
• Flash Point: 192.2°C
• PSA: 80.39000
• Density: 1.368g/cm³
• LogP: 1.18400
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Aqueous Base (Slightly), DMSO (Slightly), Methanol (Slightly, Sonicated)
• XLogP3: 1
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 165.042593085
• Heavy Atom Count: 12
• Complexity: 203

Purity/Quality:

99.90% ^*data from raw suppliers

3-Carboxamidobenzoicacid ^*data from reagent suppliers

Safty Information:

• Statements: 36
• Safety Statements: 26

MSDS Files:

Useful:

• Canonical SMILES: C1=CC(=CC(=C1)C(=O)O)C(=O)N

Technology Process of 3-Carbamoylbenzoic acid

There total 11 articles about 3-Carbamoylbenzoic acid 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: 87.0%

bis(diphenyl-phosphino)propane + m-iodobenzamide (10388-19-9) → 3-carboxybenzamide (4481-28-1)

Guidance literature:

With triethylamine; palladium diacetate; In water; ethyl acetate; acetonitrile;

Reference yield: 41.0%

m-toluamide (618-47-3) → 3-carboxybenzamide (4481-28-1)

Guidance literature:

With potassium permanganate; In water; at 80 ℃; for 1h;

DOI:10.1080/004982599238588

Reference yield: 6.0%

C16H15NO3 (925159-45-1) → 3-carboxybenzamide (4481-28-1) + methyl 3-carbamoylbenzoate (106748-24-7)

Guidance literature:

With trifluorormethanesulfonic acid; In toluene; at 150 ℃; for 0.25h; Microwave irradiation;

DOI:10.1016/j.tetlet.2010.07.022

upstream raw materials:

methyl 3-carbamoylbenzoate

phosgene

benzamide

m-toluamide

Downstream raw materials:

N-(1-propyl-1H-benzo[d]imidazol-2-yl)isophthalamide

4-amino-5-((2-β-carbamoylbenzamido)-2-methylpropoxy)-2-methylquinoline-3-carboxylic acid

Refernces

• 1、 Rombouts, Frederik,Franken, Dennis,Martínez-Lamenca, Carolina,Braeken, Mirielle,Zavattaro, Chiara,Chen, Jinsheng,Trabanco, Andrés A.. "Microwave-assisted N-debenzylation of amides with triflic acid". experimental part. p. 4815 - 4818. Retrieved 2010/10/02.
• 2、 Constantino, Luis,Iley, Jim. "Microsomal metabolism of N,N-diethyl-m-toluamide (DEET, DET): The extended network of metabolites". . p. 409 - 416. Retrieved 2007/10/03.