3,4-Dimethylbenzoic acid

Base Information

• Chemical Name: 3,4-Dimethylbenzoic acid
• CAS No.: 619-04-5
• Molecular Formula: C9H10O2
• Molecular Weight: 150.177
• Hs Code.: 29163900
• European Community (EC) Number: 210-576-7
• UNII: Z2TCZ088AV
• DSSTox Substance ID: DTXSID5060693
• Nikkaji Number: J83.362B
• Wikidata: Q27133457
• Metabolomics Workbench ID: 38090
• Mol file: 619-04-5.mol

Synonyms:3,4-dimethylbenzoate;3,4-dimethylbenzoic acid

Chemical Property of 3,4-Dimethylbenzoic acid

Chemical Property:

• Appearance/Colour: White to offer-white powder.
• Vapor Pressure: 0.000728mmHg at 25°C
• Melting Point: 163-165 °C(lit.)
• Refractive Index: 1.549
• Boiling Point: 294.6 °C at 760 mmHg
• PKA: 4.44±0.10(Predicted)
• Flash Point: 134.9 °C
• PSA: 37.30000
• Density: 1.116 g/cm³
• LogP: 2.00160
• Storage Temp.: Store below +30°C.
• Water Solubility.: 129.2mg/L(temperature not stated)
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 150.068079557
• Heavy Atom Count: 11
• Complexity: 154

Purity/Quality:

99% ^*data from raw suppliers

3,4-Dimethylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn; Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 22-24/25-37/39-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 3,4-Dimethylbenzoic acid

There total 79 articles about 3,4-Dimethylbenzoic 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%

(+/-)-3,4-dimethylcyclohex-3-ene carboxylic acid (23182-07-2) → 3,4-dimethylbenzoic acid (619-04-5)

Guidance literature:

With 2-(Dimethylamino)pyridine; palladium(II) trifluoroacetate; oxygen; toluene-4-sulfonic acid; In 1,3,5-trimethyl-benzene; at 100 ℃; for 24h; under 760.051 Torr;

DOI:10.1126/science.1204183

Reference yield: 99.0%

carbon monoxide (201230-82-2) + 3,4-(dimethyl)benzenediazonium tetrafluoroborate (2192-34-9) → 3,4-dimethylbenzoic acid (619-04-5)

Guidance literature:

With Ru(2,2'-bipyridine)₃Cl₂·6H₂O; water; In acetonitrile; at 20 ℃; for 3h; under 7500.75 Torr; Autoclave; Irradiation;

DOI:10.1002/adsc.201800532

Reference yield: 95.0%

4,5-dimethylcyclohexa-1,4-dienecarboxylic acid (1239951-49-5) → 3,4-dimethylbenzoic acid (619-04-5)

Guidance literature:

With 2,3-dicyano-5,6-dichloro-p-benzoquinone; In dichloromethane; at 25 ℃; for 4h; Inert atmosphere;

DOI:10.1016/j.tetlet.2010.04.132

upstream raw materials:

tetrachloromethane

1,1-bis(3,4-dimethylphenyl)ethylene

oxalyl dichloride

o-xylene

Downstream raw materials:

o-xylene

2-methylterephthalic acid

3,4-dimethyl-cyclohexanecarboxylic acid

4-amino-o-xylene

Refernces

• 1、 Chen, Bo,Franke, Robert,Wu, Xiao-Feng,Xu, Jian-Xing,Yuan, Yang. "Palladium-catalyzed carbonylative synthesis of acylstannanes from aryl iodides and hexamethyldistannane". . . Retrieved 2020/07/21.
• 2、 Gosset, Cyrille,Pellegrini, Sylvain,Jooris, Romain,Bousquet, Till,Pelinski, Lydie. "Visible-Light-Mediated Hydroxycarbonylation of Diazonium Salts". supporting information. p. 3401 - 3405. Retrieved 2018/08/06.