2-(4-Methylbenzoyl)benzoic acid

Base Information

• Chemical Name: 2-(4-Methylbenzoyl)benzoic acid
• CAS No.: 85-55-2
• Molecular Formula: C15H12 O3
• Molecular Weight: 240.258
• Hs Code.: 2918300090
• European Community (EC) Number: 201-614-3
• NSC Number: 11224
• UNII: 4DN9G70PQF
• DSSTox Substance ID: DTXSID6058926
• Nikkaji Number: J39.687G
• Wikidata: Q27259453
• ChEMBL ID: CHEMBL83270
• Mol file: 85-55-2.mol

Synonyms:2-(4-Methylbenzoyl)benzoic acid;85-55-2;2-(p-Toluoyl)benzoic acid;Benzoic acid, 2-(4-methylbenzoyl)-;Benzoic acid, o-(p-toluoyl)-;o-(p-Toluoyl)benzoic acid;2-p-Toluoylbenzoic acid;2-(p-Toluyl)benzoic acid;4'-Methylbenzophenone-2-carboxylic acid;2-[(4-methylphenyl)carbonyl]benzoic acid;p-Toluoyl-o-benzoic acid;UNII-4DN9G70PQF;2-(4-toluoyl)benzoic acid;4DN9G70PQF;2-(4-methylbenzoyl)benzenecarboxylic acid;CHEMBL83270;2-(4-Methyl-benzoyl)-benzoic acid;EINECS 201-614-3;NSC 11224;NSC-11224;2-(4-METHYLBENZOYL)BENZOICACID;4-Methylbenzophenone-2'-carboxylic Acid;2-(4-Methyl-Benzoyl)Benzoic Acid;NSC11224;2-p-toluoylbenzoesyre;2-(4-METHYLBENZOYL)BENZOIC ACI D;p-Toluyl-o-benzoic acid;Maybridge1_003330;o-(p-toluyl)benzoic acid;2-(p-Toluoyl)benzoicacid;2-(4-methylbenzoyl)benzoate;Oprea1_759926;SCHEMBL503364;DTXSID6058926;HMS550P08;BBL013167;BDBM50145840;MFCD00020287;STK398304;AKOS000119491;CCG-241929;2-(P-TOLUYL)BENZOIC ACID [MI];4'-METHYL-2-BENZOYLBENZOIC ACID;2-(4'-METHYLBENZOYL)BENZOIC ACID;UNM-0000306020;FT-0608920;T0308;UNM000011084701;EN300-17146;D97732;5Y-1180;A841359;AG-205/01795008;SR-01000597212;SR-01000597212-1;W-104079;Q27259453;Z56893178;F0850-6789;N-(2,3-dimethylphenyl)-4-morpholin-4-yl[1]benzofuro[3,2-d]pyrimidine-2-carboxamide

Chemical Property of 2-(4-Methylbenzoyl)benzoic acid

Chemical Property:

• Vapor Pressure: 3.79E-09mmHg at 25°C
• Melting Point: 137-139 °C(lit.)
• Refractive Index: 1.5570 (estimate)
• Boiling Point: 457.1 °C at 760 mmHg
• PKA: 3.33±0.36(Predicted)
• Flash Point: 244.4 °C
• PSA: 54.37000
• Density: 1.223 g/cm³
• LogP: 2.92420
• Storage Temp.: Store below +30°C.
• Solubility.: very soluble in Benzene,Ether,Acetone,Alcohol
• 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: 316

Purity/Quality:

99.0% min ^*data from raw suppliers

2-(p-Toluoyl)benzoic Acid >98.0%(T) ^*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

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=O)C2=CC=CC=C2C(=O)O
• Uses: 2-(4-Methylbenzoyl)benzoic acid is used as a reactant in the coupling of benzoic and phenylacetic acids with aryltrifluoroborates.

Technology Process of 2-(4-Methylbenzoyl)benzoic acid

There total 19 articles about 2-(4-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: 99.0%

phthalic anhydride (85-44-9) + toluene (108-88-3,15644-74-3,16713-13-6) → 2-(4-toluoyl)benzoic acid (85-55-2)

Guidance literature:

With aluminium trichloride;

Reference yield: 75.0%

(4-methylphenyl)(oxo)acetic acid (7163-50-0) + benzoic acid (65-85-0,8013-63-6) → 2-(4-toluoyl)benzoic acid (85-55-2)

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: 30.0%

phthalic anhydride (85-44-9) + 3-p-tolyl-acrylic acid methyl ester (20754-20-5) → 2-(4-toluoyl)benzoic acid (85-55-2)

Guidance literature:

With aluminium trichloride; N,N-dimethyl-formamide; at 50 ℃; for 0.166667h;

upstream raw materials:

phthalic anhydride

toluene

phthalic monoacid monomethyl ester chloride

para-methylphenylmagnesium bromide

Downstream raw materials:

methyl 2-(4-methylbenzoyl)benzoate

3-acetoxy-3-p-tolyl-phthalide

butyl 2-(4-methylbenzoyl)benzoate

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

Refernces

• 1、 Lu, Peng-fei,Meng, Fan-hao,Wang, Lin,Wang, Qiu-yin,Wang, Zhao-ran,Zhang, Ting-jian,Zhang, Xu,Zhao, Hai-yang. "(E)-2-Styrylanthracene-9,10-dione: A new type of fluorescent probe core and its application in specific mitochondria imaging". . . Retrieved 2021/09/20.
• 2、 Wei, Hao-Zhao,Wei, Yin,Shi, Min. "Construction of an isoquinolinone framework from carboxylic-ester-directed umpolung ring opening of methylenecyclopropanes". supporting information. p. 11201 - 11204. Retrieved 2021/11/09.