2-Benzoylbenzoic acid

Base Information

• Chemical Name: 2-Benzoylbenzoic acid
• CAS No.: 85-52-9
• Molecular Formula: C14H10O3
• Molecular Weight: 226.232
• Hs Code.: 29183000
• European Community (EC) Number: 201-612-2
• NSC Number: 6646
• UNII: 1N20Y812XW
• DSSTox Substance ID: DTXSID6058924
• Nikkaji Number: J4.920D,J305.244C,J305.245A
• Wikidata: Q27252633
• ChEMBL ID: CHEMBL196812
• Mol file: 85-52-9.mol

Synonyms:2-benzoylbenzoic acid

Chemical Property of 2-Benzoylbenzoic acid

Chemical Property:

• Appearance/Colour: white to slightly beige crystalline powder
• Vapor Pressure: 2.17E-08mmHg at 25°C
• Melting Point: 126-129 °C(lit.)
• Refractive Index: 1.5767 (estimate)
• Boiling Point: 436.4 °C at 760 mmHg
• PKA: pK1: 3.54 (25°C)
• Flash Point: 231.9 °C
• PSA: 54.37000
• Density: 1.2022 (rough estimate)
• LogP: 2.61580
• Storage Temp.: Store below +30°C.
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• Water Solubility.: 284mg/L at 20℃
• XLogP3: 2.3
• 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

2-Benzoylbenzoic Acid ^*data from reagent suppliers

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Benzophenones
• Canonical SMILES: C1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O
• Uses: 2-Benzoylbenzoic Acid is a reagent that is used in the synthesis of BzATP Triethylammonium Salt, which is a selective P2X purinergic agonist. It is more potent than ATP at homodimeric P2X7 receptors.

Technology Process of 2-Benzoylbenzoic acid

There total 153 articles about 2-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:

4-phenyl-3-p-tolyl-[1,2]naphthoquinone (861046-78-8) → 2-Benzoylbenzoic acid (85-52-9) + terephthalic acid (100-21-0)

Guidance literature:

DOI:10.1021/ja01850a006

Reference yield:

4-Hydroxy-1-phenyl-2-p-tolyl-naphthalin (861050-53-5) + water (7732-18-5) → 2-Benzoylbenzoic acid (85-52-9) + terephthalic acid (100-21-0)

Guidance literature:

DOI:10.1021/ja01850a006

Reference yield:

4-(1-benzhydrylidene-3-phenyl-inden-2-yl)-anisole (854748-48-4) + acetone (67-64-1) → 2-Benzoylbenzoic acid (85-52-9) + benzophenone (119-61-9) + 4-methoxybenzoic acid (100-09-4)

Guidance literature:

upstream raw materials:

phthalic anhydride

bromobenzene

diphenyl cadmium

benzene

Downstream raw materials:

9,10-phenanthrenequinone

3,3-diphenyl-2-benzofuran-1(3H)-one

1,2,3,10b-tetrahydropyrimido<2,1-a>isoindol-6(2H)-one

1-oxo-2-methyl-4-phenyl-1,2-dihydrophthalazine

Refernces

• 1、 Bhakthavatsalam, Vishnupriya,Chandra, Sudeshna,Choudhury, Rudra Prosad,Lande, Sharad V.,Pradhan, Jeevan,Sakhalkar, Mangesh. "Deep compositional understanding of TBA: AlCl3 ionic liquid for its applications". . . Retrieved 2020/07/31.
• 2、 -. "Dibenzo[b,e]aza-6,11-diketotriazole compound as well as preparation method and application thereof". Paragraph 0060-0063. . Retrieved 2019/09/05.