1,2,3-Trimethylbenzene

Base Information

• Chemical Name: 1,2,3-Trimethylbenzene
• CAS No.: 526-73-8
• Molecular Formula: C9H12
• Molecular Weight: 120.194
• Hs Code.: 2902909090
• European Community (EC) Number: 247-099-9,208-394-8
• ICSC Number: 1362
• NSC Number: 65599,5167
• UN Number: 1993,2325
• UNII: ZK4R7UPH6R
• DSSTox Substance ID: DTXSID8047769
• Nikkaji Number: J1.582B
• Wikipedia: 1,2,3-Trimethylbenzene
• Wikidata: Q4352416
• Metabolomics Workbench ID: 54910
• ChEMBL ID: CHEMBL1797279
• Mol file: 526-73-8.mol

Synonyms:hemimellitene

Chemical Property of 1,2,3-Trimethylbenzene

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 3.4 mm Hg ( 37.7 °C)
• Melting Point: -25 °C(lit.)
• Refractive Index: n20/D 1.513(lit.)
• Boiling Point: 176.766 °C at 760 mmHg
• PKA: >14 (Schwarzenbach et al., 1993)
• Flash Point: 53.106 °C
• PSA: 0.00000
• Density: 0.869 g/cm³
• LogP: 2.61180
• Solubility.: Soluble in acetone, alcohol, benzene, and ether (Weast, 1986)
• Water Solubility.: 65.51mg/L(25 oC)
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 0
• Exact Mass: 120.093900383
• Heavy Atom Count: 9
• Complexity: 76

Purity/Quality:

99% ^*data from raw suppliers

1,2,3-Trimethylbenzene(>90%) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 10-37-36/37/38
• Safety Statements: 16-26

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aromatic Solvents
• Canonical SMILES: CC1=C(C(=CC=C1)C)C
• Inhalation Risk: A harmful contamination of the air will be reached rather slowly on evaporation of this substance at 20 °C.
• Effects of Short Term Exposure: The substance is irritating to the eyes, skin and respiratory tract. The substance may cause effects on the central nervous system. If this liquid is swallowed, aspiration into the lungs may result in chemical pneumonitis.
• Physical properties: Clear, colorless, flammable liquid with an aromatic odor similar to propylbenzene, ethylbenzenes, or xylenes.

Technology Process of 1,2,3-Trimethylbenzene

There total 89 articles about 1,2,3-Trimethylbenzene 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: 98.0%

epimino-1,2 trimethyl-3,5,5 cyclohexene-3 (52378-83-3) → 1,2,3-trimethylbenzene (526-73-8)

Guidance literature:

With pyridine hydrogenfluoride; In hexane; at 0 ℃; for 8h;

DOI:10.1016/S0022-1139(00)81478-5

Reference yield: 80.0%

1,2,3-trimethyl-5-tert-butylbenzene (98-23-7) → 1,2,3-trimethylbenzene (526-73-8) + 4-tert-butylbiphenyl (1625-92-9)

Guidance literature:

With biphenyl; Nafion-H; at 130 - 135 ℃; for 12h;

DOI:10.1021/jo00385a048

Reference yield: 80.0%

biphenyl (92-52-4,1594-86-1) + 1,2,3-trimethyl-5-tert-butylbenzene (98-23-7) → 1,2,3-trimethylbenzene (526-73-8) + 4-tert-butylbiphenyl (1625-92-9)

Guidance literature:

With Nafion-H; at 130 - 135 ℃; for 12h;

DOI:10.1021/jo00385a048

upstream raw materials:

tetrachloromethane

1,1,2,3-tetramethylcyclohexane

4,4'-di-tert-butyl-2,2',6,6'-tetramethyldiphenylmethane

1,2,3-trimethyl-cyclohexene

Downstream raw materials:

3-methyl-1-(2,3,4-trimethyl-phenyl)-but-2-en-1-one

3-(3,4,5-Trimethylbenzoyl)propionsaeure

3-(2,3,4-Trimethylbenzoyl)propionsaeure

tosyldiazoamino-4 hemimellitene

Refernces

• 1、 Girault,Y.,Rouillard,M.. "-". . p. 465. Retrieved 1984.
• 2、 Dai, Tao,Li, Changzhi,Li, Lin,Zhao, Zongbao Kent,Zhang, Bo,Cong, Yu,Wang, Aiqin. "Selective Production of Renewable para-Xylene by Tungsten Carbide Catalyzed Atom-Economic Cascade Reactions". supporting information. p. 1808 - 1812. Retrieved 2018/02/10.