2,3-Dimethylbenzoic acid

Base Information

• Chemical Name: 2,3-Dimethylbenzoic acid
• CAS No.: 603-79-2
• Molecular Formula: C9H10O2
• Molecular Weight: 150.177
• Hs Code.: 29163990
• European Community (EC) Number: 210-058-0
• NSC Number: 407533
• UNII: 7IRP8CA267
• DSSTox Substance ID: DTXSID50209061
• Nikkaji Number: J6.812H
• Wikidata: Q27133467
• Metabolomics Workbench ID: 63529
• Mol file: 603-79-2.mol

Synonyms:2,3-dimethylbenzoate;2,3-dimethylbenzoic acid

Chemical Property of 2,3-Dimethylbenzoic acid

Chemical Property:

• Appearance/Colour: white to light yellow crystal powder
• Vapor Pressure: 0.00169mmHg at 25°C
• Melting Point: 144-146 °C(lit.)
• Refractive Index: 1.5188 (estimate)
• Boiling Point: 281.5 °C at 760 mmHg
• PKA: pKa: 3.771(25°C)
• Flash Point: 129.6 °C
• PSA: 37.30000
• Density: 1.116 g/cm³
• LogP: 2.00160
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.8
• 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:

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

2,3-Dimethylbenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36-36/37/39-22

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)C(=O)O)C
• Uses: 2,3-Dimethylbenzoic Acid is used as a reagent in the synthesis of pyridyl benzamides as inhibitors for the kinetoplastid Trypanosoma brucei. 2,3-Dimethylbenzoic Acid is also used as a reagent in the synthesis of 2,3-Dihydro-1H-isoindole-4-carboxylic Acid (D450070) which is a reagent used in the synthesis of aminoalkylbenzoic acid derivatives for the treatment of faintness attacks, hypokinesia, cranial disorders, neurodegenerative disorders, depression, anxiety, neuropathic pain, neuropathological disorders and sleep disorders.

Technology Process of 2,3-Dimethylbenzoic acid

There total 24 articles about 2,3-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: 96.0%

2,3-dimethylbenzonitrile (5724-56-1) → 2,3-dimethylbenzoic acid (603-79-2)

Guidance literature:

With potassium hydroxide; In water;

DOI:10.1016/0040-4039(81)80176-1

Reference yield: 91.0%

methyl 2,3-dimethylbenzoate (15012-36-9) → 2,3-dimethylbenzoic acid (603-79-2)

Guidance literature:

With water; sodium hydroxide; In ethanol; at 20 ℃; for 12h;

Reference yield: 89.0%

o-xylene (95-47-6) + carbon dioxide (124-38-9,18923-20-1) → 3,4-dimethylbenzoic acid (619-04-5) + 2,3-dimethylbenzoic acid (603-79-2)

Guidance literature:

With aluminium trichloride; aluminium; at 40 ℃; for 18h; under 42753.4 Torr;

DOI:10.1021/ja020787o

upstream raw materials:

1,2,3-trimethylbenzene

2,3-dimethylbenzonitrile

(2,3-dimethylphenyl)methanol

carbon dioxide

Downstream raw materials:

(2,3-dimethylphenyl)methanol

1-tert-butoxycarbonyl-2(S)-n-butyl-4-(2,3-dimethylbenzoyl)piperazine

2,3-Bis-bromomethyl-benzoic acid

benzene-1,2,3-tricarboxlic acid

Refernces

• 1、 Liu, Hui-Min,Jian, Lei,Li, Chao,Zhang, Chun-Chun,Fu, Hai-Yan,Zheng, Xue-Li,Chen, Hua,Li, Rui-Xiang. "Dehydrogenation of Alcohols to Carboxylic Acid Catalyzed by in Situ-Generated Facial Ruthenium- CPP Complex". . p. 9151 - 9160. Retrieved 2019/08/12.
• 2、 -. "Inclusion complex containing epoxy resin composition for semiconductor encapsulation". . . Retrieved 2014/03/21.