4-Carbamoylbenzoic acid

Base Information

• Chemical Name: 4-Carbamoylbenzoic acid
• CAS No.: 6051-43-0
• Molecular Formula: C8H7NO3
• Molecular Weight: 165.148
• Hs Code.: 2924299090
• European Community (EC) Number: 674-304-2
• DSSTox Substance ID: DTXSID00333441
• Nikkaji Number: J912.137D
• Wikidata: Q27122214
• Metabolomics Workbench ID: 57534
• ChEMBL ID: CHEMBL335258
• Mol file: 6051-43-0.mol

Synonyms:Terephthalic acid monoamide;4-Carbamoylbenzoic acid;6051-43-0;Terephthalamic Acid;4-(Aminocarbonyl)benzoic acid;p-carboxylic acid benzamide;Benzoic acid, 4-(aminocarbonyl)-;4-aminocarbonylbenzoic acid;CHEBI:50738;MFCD02258929;4-Carboxylbenzamide;terephthalic acid amide;Terephthalicacidmonoamide;4-carboxamidobenzoic acid;SCHEMBL227899;CHEMBL335258;SCHEMBL17725429;4-(Aminocarbonyl)benzoic acid #;DTXSID00333441;AMY16357;AC9104;AKOS001359231;PS-3061;SB75843;terephthalic acid monoamide, AldrichCPR;AC-10248;SY050472;CS-0157588;FT-0600782;T1768;EN300-22749;A832757;AE-562/40223469;J-514863;Q27122214;Z147646808;LQ2

Chemical Property of 4-Carbamoylbenzoic acid

Chemical Property:

• Melting Point: 248 °C
• Refractive Index: 1.5468 (estimate)
• Boiling Point: 400.5 °C at 760 mmHg
• PKA: 3.84±0.10(Predicted)
• Flash Point: 196 °C
• PSA: 80.39000
• Density: 1.368g/cm³
• LogP: 1.18400
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 165.042593085
• Heavy Atom Count: 12
• Complexity: 195

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-CarbamoylbenzoicAcid ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C(=O)N)C(=O)O

Technology Process of 4-Carbamoylbenzoic acid

There total 25 articles about 4-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: 97.0%

C9H10N2O3 → terephthalamic acid (6051-43-0)

Guidance literature:

With tert.-butylnitrite; water; at 29 ℃; for 0.583333h; chemoselective reaction;

DOI:10.1021/acs.joc.7b00570

Reference yield: 96.0%

4-formylbenzamide (6051-41-8) → terephthalamic acid (6051-43-0)

Guidance literature:

With oxygen; Langlois reagent; In acetonitrile; at 25 ℃; for 12h; under 760.051 Torr; Irradiation; Green chemistry;

DOI:10.1039/d0gc00383b

Reference yield: 91.0%

para-methylbenzamide (619-55-6) → terephthalamic acid (6051-43-0)

Guidance literature:

With oxygen; Langlois reagent; In acetonitrile; at 25 ℃; for 12h; Irradiation; Green chemistry;

DOI:10.1039/d0gc00383b

upstream raw materials:

4-cyanobenzoic Acid

4-trichloroacetyl-benzoic acid

ethyl 4-cyanobenzoate

terephthalonitrile

Downstream raw materials:

Terephthalamic acid 1-carboxy-pentyl ester

C₂₆H₃₀N₆O₄

Refernces

• 1、 -. "A PROCESS FOR THE PREPARATION OF 4-CYANOBENZOYL CHLORIDES". Page/Page column 11-12. . Retrieved 2021/10/22.
• 2、 Fu, Hua,Liu, Can,Liu, Yong,Yang, Haijun,Zhu, Xianjin. "Light and oxygen-enabled sodium trifluoromethanesulfinate-mediated selective oxidation of C-H bonds". supporting information. p. 4357 - 4363. Retrieved 2020/07/14.