3,5-Dimethylbenzoic acid

Base Information

• Chemical Name: 3,5-Dimethylbenzoic acid
• CAS No.: 499-06-9
• Molecular Formula: C9H10O2
• Molecular Weight: 150.177
• Hs Code.: 2916.39
• European Community (EC) Number: 207-876-5
• NSC Number: 37562
• UNII: ED8AV34N0Y
• DSSTox Substance ID: DTXSID4060101
• Nikkaji Number: J6.116F
• Wikidata: Q27133464
• Metabolomics Workbench ID: 63527
• ChEMBL ID: CHEMBL118239
• Mol file: 499-06-9.mol

Synonyms:3,5-dimethylbenzoate;3,5-dimethylbenzoic acid

Chemical Property of 3,5-Dimethylbenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystalline powder
• Vapor Pressure: 0.00211mmHg at 25°C
• Melting Point: 169-171 °C(lit.)
• Refractive Index: 1.5188 (estimate)
• Boiling Point: 277.9 °C at 760 mmHg
• PKA: 4.32(at 25℃)
• Flash Point: 128.2 °C
• PSA: 37.30000
• Density: 1.116 g/cm³
• LogP: 2.00160
• Storage Temp.: Store below +30°C.
• Water Solubility.: Soluble in methanol. (1 g/10 mL). Slightly soluble in water.
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 150.068079557
• Heavy Atom Count: 11
• Complexity: 144

Purity/Quality:

99% ^*data from raw suppliers

3,5-Dimethylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)C(=O)O)C
• Uses: 3,5-Dimethylbenzoic acid is suitable reagent used as carbon and energy supplement in the culture medium of Pseudomonas sp

Technology Process of 3,5-Dimethylbenzoic acid

There total 68 articles about 3,5-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: 94.0%

1,3,5-trimethyl-benzene (108-67-8) → 3,5-dimethylbenzoic acid (499-06-9)

Guidance literature:

With tert.-butylhydroperoxide; Ru^III-Montmorillonite K₁₀; In acetonitrile; for 4h; Heating;

DOI:10.1016/S0040-4020(99)00252-5

Reference yield: 94.0%

carbon monoxide (201230-82-2) + 3,5-dimethylphenyl iodide (22445-41-6) → 3,5-dimethylbenzoic acid (499-06-9)

Guidance literature:

With water; palladium diacetate; potassium carbonate; at 20 ℃; for 10h; under 760.051 Torr;

DOI:10.1055/s-0034-1380497

Reference yield: 92.0%

carbon dioxide (124-38-9,18923-20-1) + 3,5-dimethylphenyl sulfurofluoridate → 3,5-dimethylbenzoic acid (499-06-9)

Guidance literature:

With manganese; bis(triphenylphosphine)nickel(II) chloride; 2.9-dimethyl-1,10-phenanthroline; In N,N-dimethyl-formamide; at 20 ℃; for 20h; under 760.051 Torr; Schlenk technique; Inert atmosphere; Glovebox;

DOI:10.1021/acs.orglett.9b00836

upstream raw materials:

1-(3,5-dimethyl-phenyl)-2-methyl-propene

sodium ethanolate

sodium acetate

1,3,5-trimethyl-benzene

Downstream raw materials:

3,5-dimethyl-4-nitrobenzoic acid

3,5-dimethyl-2-nitrobenzoic acid

formic acid

5-methylisophthalic aicd

Refernces

• 1、 Bu, Hongzhong,Gu, Jiefan,Li, Yufeng,Ma, Hongfei,Wan, Yuting,Wu, Zheng-Guang,Zhang, Weijian,Zhou, Ying'ao,Zhu, Hongjun. "Ferric ion concentration-controlled aerobic photo-oxidation of benzylic C–H bond with high selectivity and conversion". . . Retrieved 2021/07/16.
• 2、 Fu, Ming-Chen,Fu, Yao,Shang, Rui,Wu, Ya-Nan. "Nickel-catalyzed carboxylation of aryl iodides with lithium formate through catalytic CO recycling". supporting information. p. 4067 - 4069. Retrieved 2020/04/20.