6-Benzoyl-m-toluic acid

Base Information

• Chemical Name: 6-Benzoyl-m-toluic acid
• CAS No.: 1147-41-7
• Molecular Formula: C15H12 O3
• Molecular Weight: 240.258
• NSC Number: 122997
• DSSTox Substance ID: DTXSID00150832
• Nikkaji Number: J1.422.112C
• Wikidata: Q83017035
• ChEMBL ID: CHEMBL2260700
• Mol file: 1147-41-7.mol

Synonyms:1147-41-7;6-Benzoyl-m-toluic acid;4-Methylbenzophenone-2-carboxylic acid;NSC 122997;BRN 2695362;m-Toluic acid, 6-benzoyl-;Benzoic acid, 6-benzoyl-3-methyl-;NSC122997;Benzoic acid, 6-benzoyl-3-methyl- (9CI);4-10-00-02990 (Beilstein Handbook Reference);SCHEMBL5309754;CHEMBL2260700;DTXSID00150832;6-BENZOYL-3-METHYLBENZOIC ACID;NSC-122997

Chemical Property of 6-Benzoyl-m-toluic acid

Chemical Property:

• Vapor Pressure: 3.79E-09mmHg at 25°C
• Boiling Point: 457.1°Cat760mmHg
• Flash Point: 244.4°C
• Density: 1.223g/cm³
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 240.078644241
• Heavy Atom Count: 18
• Complexity: 318

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 6-Benzoyl-m-toluic acid

There total 8 articles about 6-Benzoyl-m-toluic 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: 93.0%

2-[(Dimethyl-hydrazono)-phenyl-methyl]-5-methyl-benzoic acid → 4-methylbenzophenone-2-carboxylic acid (1147-41-7)

Guidance literature:

With potassium carbonate; dimethyl sulfate; In acetonitrile; Heating;

DOI:10.1080/00397919808004950

Reference yield: 85.0%

Benzoylformic acid (611-73-4) + m-Toluic acid (99-04-7) → 4-methylbenzophenone-2-carboxylic acid (1147-41-7)

Guidance literature:

With palladium(II) trifluoroacetate; silver carbonate; In 1,2-dimethoxyethane; at 165 ℃; for 24h; chemoselective reaction; Sealed tube;

DOI:10.1021/ol400919u

Reference yield:

2,4-Dimethyl benzophenone (1140-14-3) → 6-methyl-3-phenylisobenzofuran-1(3H)-one (30253-58-8) + formyl-2 methyl-4 benzophenone (90445-38-8) + 2-methylanthracene-9,10-dione (84-54-8) + 4-methylbenzophenone-2-carboxylic acid (1147-41-7)

Guidance literature:

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

upstream raw materials:

4-methylphthalic anhydride

benzene

5-methoxyisobenzofuran-1,3-dione

(2-bromophenyl-4-methyl)phenylmethanone

Downstream raw materials:

4-Methylbenzophenone

2-methylanthracene-9,10-dione

Refernces

• 1、 Pan, Shulei,Zhou, Bo,Zhang, Yanghui,Shao, Changdong,Shi, Guangfa. "A versatile approach for the synthesis of para -substituted arenes via palladium-catalyzed C-H functionalization and protodecarboxylation of benzoic acids". supporting information. p. 277 - 281. Retrieved 2016/01/20.
• 2、 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.