2,4,5-Trimethylbenzonitrile

Base Information

• Chemical Name: 2,4,5-Trimethylbenzonitrile
• CAS No.: 58260-83-6
• Molecular Formula: C10H11N
• Molecular Weight: 145.204
• European Community (EC) Number: 623-503-2
• DSSTox Substance ID: DTXSID30391796
• Nikkaji Number: J2.903.315C
• Wikidata: Q82189510
• Mol file: 58260-83-6.mol

Synonyms:2,4,5-Trimethylbenzonitrile;58260-83-6;SCHEMBL4203403;DTXSID30391796;Benzonitrile, 2,4,5-trimethyl-;2 4 5-Trimethylbenzonitrile 97;2,4,5-Trimethylbenzonitrile, 97%;MFCD02683504;AKOS015889005

Chemical Property of 2,4,5-Trimethylbenzonitrile

Chemical Property:

• Vapor Pressure: 0.00635mmHg at 25°C
• Melting Point: 57-61 °C(lit.)
• Refractive Index: 1.521
• Boiling Point: 271.7°C at 760 mmHg
• Flash Point: 118.3°C
• PSA: 23.79000
• Density: 0.97g/cm³
• LogP: 2.48348
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 145.089149355
• Heavy Atom Count: 11
• Complexity: 177

Purity/Quality:

98%min ^*data from raw suppliers

2,4,5-Trimethylbenzonitrile 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1C)C#N)C
• Uses: 2,4,5-Trimethylbenzonitrile may be used as a probe to locate the Co2+ and dimers [Co-O-Co]2+ in the Co-Na-MOR and Co-H-MOR (MOR = a zeolite].

Technology Process of 2,4,5-Trimethylbenzonitrile

There total 11 articles about 2,4,5-Trimethylbenzonitrile 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: 92.0%

2,4,5-trimethylbenzamide (4380-67-0) → 2,4,5-trimethylbenzonitrile (58260-83-6)

Guidance literature:

With oxalyl dichloride; triethylamine; Triphenylphosphine oxide; In acetonitrile; at 20 ℃; for 0.166667h;

DOI:10.1021/acs.orglett.7b03862

Reference yield: 64.0%

2,4,5-trimethylbenzoic acid (528-90-5) → 2,4,5-trimethylbenzonitrile (58260-83-6)

Guidance literature:

With lead(II) thiocyanate; at 200 - 230 ℃;

Reference yield: 35.0%

2,4,5-trimethylbenzotrichloride (58085-75-9) → 2,4,5-trimethylbenzonitrile (58260-83-6) + 2,4,5-trimethylbenzaldoxime (60368-00-5)

Guidance literature:

With pyridine; hydroxylamine hydrochloride; for 2h; Heating;

DOI:10.1016/S0040-4020(01)90502-2

upstream raw materials:

2,4,5-trimethylbenzoic acid

2,4,5-trimethylbenzotrichloride

4-(2,4,5-Trimethylphenyl)-1,3,2-oxathiazolylium-5-olat

dimethyl acetylenedicarboxylate

Downstream raw materials:

3,4,6-trimethylbenzylamine

2,4,5-trimethylbenzaldehyde

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