3-Benzoylbenzoic acid

Base Information

• Chemical Name: 3-Benzoylbenzoic acid
• CAS No.: 579-18-0
• Molecular Formula: C14H10O3
• Molecular Weight: 226.232
• Hs Code.: 29183000
• European Community (EC) Number: 621-014-9
• NSC Number: 409446
• UNII: UPX6W85296
• DSSTox Substance ID: DTXSID50206616
• Nikkaji Number: J95.764J
• Wikidata: Q83080472
• Mol file: 579-18-0.mol

Synonyms:3-Benzoylbenzoic acid;579-18-0;Benzoic acid, 3-benzoyl-;3-BenzoYl-Benzoic Acid;3-benzoyl benzoic acid;3-BENZOYLBENZOICACID;UPX6W85296;NSC-409446;m-Benzoylbenzoic acid;3-(phenylcarbonyl)benzoic acid;3-Benzoyl-benzoesaure;3-benzoylbenzoic-acid;m-Benzoyl benzoic acid;3-benzoyl-benzonic acid;3-Benzoylbenzoic acid, 99%;SCHEMBL141056;UNII-UPX6W85296;DTXSID50206616;BCP32059;MFCD00002518;NSC409446;AKOS004908146;NSC 409446;AS-57611;CS-0204807;FT-0615088;EN300-227409;H11354;A934899;Benzoic acid, 3-benzoyl- pound>>3-BenzoYl-Benzoic Acid;Z1695772590;benzophenone-3-carboxylic acid;3-carboxybenzophenone;A8I

Chemical Property of 3-Benzoylbenzoic acid

Chemical Property:

• Appearance/Colour: white to light beige powder
• Vapor Pressure: 4.04E-08mmHg at 25°C
• Melting Point: 164-166 °C (lit.)
• Refractive Index: 1.5767 (estimate)
• Boiling Point: 428.913 °C at 760 mmHg
• PKA: 3.86±0.10(Predicted)
• Flash Point: 227.341 °C
• PSA: 54.37000
• Density: 1.256 g/cm³
• LogP: 2.61580
• Storage Temp.: Inert atmosphere,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 226.062994177
• Heavy Atom Count: 17
• Complexity: 292

Purity/Quality:

99% ^*data from raw suppliers

3-Benzoylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=CC(=CC=C2)C(=O)O
• Uses: 3-Benzoylbenzoic acid has been used in light-induced reactions on benzophenone-terminated boron-doped diamond (BDD) surfaces and preparation of benzophenone flavonol derivative.

Technology Process of 3-Benzoylbenzoic acid

There total 34 articles about 3-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: 87.0%

3-methyl benzophenone (643-65-2) → 3-benzoylbenzoic acid (579-18-0)

Guidance literature:

With chromium(VI) oxide; sulfuric acid; acetic acid; In water; Heating;

DOI:10.1021/jo00216a018

Reference yield: 71.0%

1-methyl-3-(phenylmethyl)-benzene (620-47-3) → 3-benzoylbenzoic acid (579-18-0)

Guidance literature:

With potassium bromate; cerium (IV) ammonium nitrate; acetic acid; at 110 ℃; for 24h;

DOI:10.1016/j.ultsonch.2012.06.014

Reference yield:

benzene-1,3-dicarbonyl dichloride (99-63-8) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → 1,3-dibenzoylbenzene (3770-82-9) + 3-benzoylbenzoic acid (579-18-0)

Guidance literature:

With aluminium trichloride; Zerlegen des Reaktionsprodukts mit Wasser und Loesen in Natronlauge;

upstream raw materials:

phosgene

benzophenone

3-benzylbenzoic acid

3-methyl benzophenone

Downstream raw materials:

m-benzoylbenzoic acid methyl ester

m-Benzoyl-diazoacetophenon

3-benzoyl-benzoic acid 2-benzyloxyacetyl-3,5-bis-(tert-butyl-diphenyl-silanyloxy)-phenyl ester

C₂₈H₃₈S₂O₃

Refernces

• 1、 Ocampo, Romina A.,Koll, Liliana C.,Mandolesi, Sandra D.. "Ultrasound promoted Barbier reactions and Csp3-Csp2 Stille coupling for the synthesis of diarylmethanes and substituted benzophenones". . p. 40 - 46. Retrieved 2013/01/15.
• 2、 Sengupta, Susanta K.,Radha Rani. "Proton transfer equilibria between m-substituted benzoic acids and the carbinol base of crystal violet in apolar aprotic solvents: A comparison between toluene-phase and aqueous-phase strengths of the acids". . p. 1057 - 1062. Retrieved 2007/10/03.