2-(3-Methylbenzoyl)benzoic acid

Base Information

• Chemical Name: 2-(3-Methylbenzoyl)benzoic acid
• CAS No.: 2159-37-7
• Molecular Formula: C15H12 O3
• Molecular Weight: 240.258
• Hs Code.: 2918300090
• DSSTox Substance ID: DTXSID101304628
• ChEMBL ID: CHEMBL1345708
• Mol file: 2159-37-7.mol

Synonyms:2-(3-methylbenzoyl)benzoic acid;Maybridge1_002061;Oprea1_299136;MLS000849813;SCHEMBL8611491;CHEMBL1345708;HMS547F15;DTXSID101304628;HMS2799N23;2-(3-Methyl-benzoyl)-benzoic acid;BTB 10830;CCG-233819;SMR000455831;2159-37-7

Chemical Property of 2-(3-Methylbenzoyl)benzoic acid

Chemical Property:

• Boiling Point: 457.1±38.0 °C(Predicted)
• PKA: 3.43±0.36(Predicted)
• PSA: 88.62000
• Density: 1.223±0.06 g/cm3(Predicted)
• LogP: 1.01780
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 240.078644241
• Heavy Atom Count: 18
• Complexity: 324

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C(=O)C2=CC=CC=C2C(=O)O

Technology Process of 2-(3-Methylbenzoyl)benzoic acid

There total 7 articles about 2-(3-Methylbenzoyl)benzoic 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: 61.0%

3-methylphenyloxoacetic acid (61560-94-9) + benzoic acid (65-85-0,8013-63-6) → carboxy-2 methyl-3' benzophenone (2159-37-7)

Guidance literature:

With palladium(II) trifluoroacetate; silver carbonate; In 1,2-dimethoxyethane; at 150 ℃; for 24h; chemoselective reaction; Sealed tube;

DOI:10.1021/ol400919u

Reference yield:

dimethyl-2,3' benzophenone (22682-29-7) → 3-(m-tolyl)isobenzofuran-1(3H)-one (90445-45-7) + 2-methylanthracene-9,10-dione (84-54-8) + carboxy-2 methyl-3' benzophenone (2159-37-7) + 2-(3-methylbenzoyl)benzaldehyde (90445-42-4)

Guidance literature:

With oxygen; In benzene; for 24h; Mechanism; Product distribution; Ambient temperature; Irradiation; effect of wavelenght and solvent;

Reference yield:

phthalic anhydride (85-44-9) + (3-Methylphenyl)magnesium-iodid → carboxy-2 methyl-3' benzophenone (2159-37-7)

Guidance literature:

DOI:10.1021/ja01156a527

upstream raw materials:

dimethyl-2,3' benzophenone

phthalic anhydride

toluene

3-methylphenyloxoacetic acid

Downstream raw materials:

9b-m-tolyl-2,3-dihydro-9bH-thiazolo[2,3-a]isoindol-5-one

2-methylanthracene-9,10-dione

2-Isopropyl-1-oxo-4-m-tolyl-1,2-dihydro-isoquinoline-3-carboxylic acid amide

N-Cyanomethyl-N-isopropyl-2-(3-methyl-benzoyl)-benzamide

Refernces

• 1、 Miao, Jinmin,Ge, Haibo. "Palladium-catalyzed chemoselective decarboxylative ortho acylation of benzoic acids with α-oxocarboxylic acids". supporting information. p. 2930 - 2933. Retrieved 2013/07/26.
• 2、 Pfau, Michel,Molnar, James,Heindel, Ned D.. "Photoenolisation. XI. Photooxydation des o-methylbenzophenones". . p. 164 - 169. Retrieved 2007/10/02.