4-Benzoylbenzoic acid

Base Information

• Chemical Name: 4-Benzoylbenzoic acid
• CAS No.: 611-95-0
• Molecular Formula: C14H10 O3
• Molecular Weight: 226.232
• Hs Code.: 2918300090
• European Community (EC) Number: 210-286-0
• NSC Number: 37115
• DSSTox Substance ID: DTXSID60209996
• Nikkaji Number: J95.765H
• Wikidata: Q72440212
• ChEMBL ID: CHEMBL192648
• Mol file: 611-95-0.mol

Synonyms:4-benzoylbenzoic acid

Chemical Property of 4-Benzoylbenzoic acid

Chemical Property:

• Appearance/Colour: white
• Vapor Pressure: 1.18E-07mmHg at 25°C
• Melting Point: 198-200 °C(lit.)
• Refractive Index: 1.5767 (estimate)
• Boiling Point: 415.7 °C at 760 mmHg
• PKA: 3.79±0.10(Predicted)
• Flash Point: 219.3 °C
• PSA: 54.37000
• Density: 1.2022 (rough estimate)
• LogP: 2.61580
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• Water Solubility.: It is soluble in water (partly).
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 226.062994177
• Heavy Atom Count: 17
• Complexity: 284

Purity/Quality:

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

4-Benzoylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 22-24/25-36-26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=CC=C(C=C2)C(=O)O
• Uses: 4-Benzoylbenzoic acid,is a important organic intermediate. It can be used in agrochemical, pharmaceutical and dyestuff field etc. 4-Benzoylbenzoic acid, along with methacrylic acid can be used as ligands for synthesizing a novel Tb(III) ternary complex with luminescent property.

Technology Process of 4-Benzoylbenzoic acid

There total 87 articles about 4-Benzoylbenzoic 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: 100.0%

4-benzoylbenzoic acid 2-iodoethyl ester (1192742-02-1) → 4-carboxybenzophenone (611-95-0)

Guidance literature:

4-benzoylbenzoic acid 2-iodoethyl ester; With 1,2-disodiotetraphenylethane; In tetrahydrofuran; at 0 ℃; Inert atmosphere;

With water; In tetrahydrofuran; at 0 ℃; chemoselective reaction; Inert atmosphere;

DOI:10.1021/jo901183x

Reference yield: 99.0%

(4-(5,5-dimethyl-1,3,2-dioxaborinan-2-yl)phenyl)(phenyl)methanone (1063965-82-1) + carbon dioxide (124-38-9,18923-20-1) → 4-carboxybenzophenone (611-95-0)

Guidance literature:

With potassium tert-butylate; copper(l) chloride; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride; In tetrahydrofuran; at 70 ℃; for 24h; under 760.051 Torr;

DOI:10.1002/anie.200801857

Reference yield: 95.0%

3-amino-4-hydroxymethylbenzophenone → 4-carboxybenzophenone (611-95-0)

Guidance literature:

With terbium(III, IV) oxide; (+/-)-2-methyl-1-butanol; potassium nitrate; at 46 ℃; for 2h; Temperature; Reflux;

upstream raw materials:

biphenyl-4-yl-phenyl-methanone

4-Methylbenzophenone

1-methyl-4-(1-phenylethyl)benzene

4-ethylbenzophenone

Downstream raw materials:

methyl 4-Benzoylbenzoate

4-Benzoyl-N-(3-[1,2,4]triazol-1-yl-propyl)-benzamide

4-Benzoyl-benzoic acid (2E,6E)-8-(tert-butyl-dimethyl-silanyloxy)-2,6-dimethyl-octa-2,6-dienyl ester

4-Benzoyl-benzoic acid (2E,6E,10E)-12-(tert-butyl-dimethyl-silanyloxy)-2,6,10-trimethyl-dodeca-2,6,10-trienyl ester

Refernces

• 1、 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.
• 2、 Ma, Zhiming,Ren, Peng,Song, Tao,Xiao, Jianliang,Yang, Yong,Yuan, Youzhu. "A Bifunctional Iron Nanocomposite Catalyst for Efficient Oxidation of Alkenes to Ketones and 1,2-Diketones". . p. 4617 - 4629. Retrieved 2020/05/19.