2-(3,4-Dimethylbenzoyl)benzoic Acid

Base Information

• Chemical Name: 2-(3,4-Dimethylbenzoyl)benzoic Acid
• CAS No.: 2159-42-4
• Molecular Formula: C16H14O3
• Molecular Weight: 254.285
• Hs Code.: 2918300090
• NSC Number: 201577
• DSSTox Substance ID: DTXSID90308042
• Nikkaji Number: J902.501D
• Wikidata: Q82055702
• ChEMBL ID: CHEMBL1573785
• Mol file: 2159-42-4.mol

Synonyms:2-(3,4-Dimethylbenzoyl)benzoic Acid;2159-42-4;3',4'-Dimethylbenzophenone-2-carboxylic Acid;Benzoic acid,2-(3,4-dimethylbenzoyl)-;NSC201577;Maybridge1_003024;Oprea1_662687;MLS000760373;SCHEMBL1786654;CHEMBL1573785;HMS550B10;DTXSID90308042;HMS2721L05;2-(3,4-Dimethylbenzoyl)benzoicAcid;2-(3.4-Dimethylbenzoyl)benzoesaure;MFCD00121437;AKOS000266810;CCG-241939;NSC 201577;NSC-201577;AS-62225;SMR000369642;CS-0307839;D2978;FT-0634079;EN300-08550;D90144;A815508;BRD-K60994227-001-07-8;Z56942087

Chemical Property of 2-(3,4-Dimethylbenzoyl)benzoic Acid

Chemical Property:

• Vapor Pressure: 1.39E-09mmHg at 25°C
• Melting Point: 168 °C
• Refractive Index: 1.598
• Boiling Point: 468.6 °C at 760 mmHg
• PKA: 3.43±0.36(Predicted)
• Flash Point: 251.3 °C
• PSA: 54.37000
• Density: 1.195 g/cm³
• LogP: 3.23260
• Solubility.: soluble in Methanol
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 254.094294304
• Heavy Atom Count: 19
• Complexity: 350

Purity/Quality:

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

2-(3,4-Dimethylbenzoyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(3,4-Dimethylbenzoyl)benzoic Acid

There total 4 articles about 2-(3,4-Dimethylbenzoyl)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: 99.0%

phthalic anhydride (85-44-9) + o-xylene (95-47-6) → 2-(3,4-dimethylbenzoyl)benzoic acid (2159-42-4)

Guidance literature:

With aluminum (III) chloride; In neat (no solvent); for 1h; Milling;

DOI:10.3762/bjoc.15.130

Reference yield:

o-xylene (95-47-6) + Phthaloyl dichloride (88-95-9) → 2-(3,4-dimethylbenzoyl)benzoic acid (2159-42-4)

Guidance literature:

With carbon disulfide; aluminium trichloride; at 20 ℃;

Reference yield:

phthalic anhydride (85-44-9) + aluminium trichloride (7446-70-0) + o-xylene (95-47-6) → 2-(3,4-dimethylbenzoyl)benzoic acid (2159-42-4)

Guidance literature:

upstream raw materials:

phthalic anhydride

o-xylene

Phthaloyl dichloride

aluminium trichloride

Downstream raw materials:

2,3-dimethylanthracene

(S)-2-(3',4'-dimethylbenzoyl)-N-(α-phenylethyl)benzamide

3,4-dimethylbenzhydrol

4-(3,4-dimethylphenyl)-2,3-1H-benzoxazine-1-thione

Refernces

• 1、 Abd alla, Mosaad S.M.,Hegab, Mohamed I.,Abo Taleb, Nageh A.,Hasabelnaby, Sherifa M.,Goudah. "Synthesis and anti-inflammatory evaluation of some condensed [4-(3,4-dimethylphenyl)-1(2H)-oxo-phthalazin-2-yl]acetic acid hydrazide". scheme or table. p. 1267 - 1277. Retrieved 2010/06/12.
• 2、 Tanaka,Miura,Umezawa,Urano,Kikuchi,Higuchi,Nagano. "Rational design of fluorescein-based fluorescence probes. Mechanism-based design of a maximum fluorescence probe for singlet oxygen". . p. 2530 - 2536. Retrieved 2007/10/03.