2,4,5-Trimethylphenylacetonitrile

Base Information

• Chemical Name: 2,4,5-Trimethylphenylacetonitrile
• CAS No.: 75279-58-2
• Molecular Formula: C₁₁H₁₃N
• Molecular Weight: 159.231
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID50226253
• Wikidata: Q83105606
• Mol file: 75279-58-2.mol

Synonyms:2,4,5-Trimethylphenylacetonitrile;2-(2,4,5-trimethylphenyl)acetonitrile;75279-58-2;SCHEMBL5489918;2,4,5-trimethyl-benzyl cyanide;DTXSID50226253;(2,4,5-trimethylphenyl)acetonitrile;MFCD00060692;AKOS006344188;CS-0280352;FT-0682188;EN300-1844610

Chemical Property of 2,4,5-Trimethylphenylacetonitrile

Chemical Property:

• Vapor Pressure: 0.00399mmHg at 25°C
• Melting Point: 29-31°C
• Refractive Index: 1.522
• Boiling Point: 279.5 °C at 760 mmHg
• Flash Point: 132.4 °C
• PSA: 23.79000
• Density: 0.968g/cm³
• LogP: 2.67788
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 159.104799419
• Heavy Atom Count: 12
• Complexity: 188

Purity/Quality:

98%min ^*data from raw suppliers

2,4,5-Trimethylphenylacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1C)CC#N)C

Technology Process of 2,4,5-Trimethylphenylacetonitrile

There total 8 articles about 2,4,5-Trimethylphenylacetonitrile 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:

2,4,5-trimethylbenzyl chloride (10340-77-9) → (2,4,5-trimethyl-phenyl)-acetonitrile (75279-58-2)

Guidance literature:

With ethanol;

DOI:10.1021/ja01295a029

Reference yield:

acetic acid 2,4,5-trimethyl-benzyl ester (18543-92-5) → (2,4,5-trimethyl-phenyl)-acetonitrile (75279-58-2)

Guidance literature:

Multi-step reaction with 3 steps

1: aq.-ethanolic NaOH

2: concentrated aqueous HCl

3: ethanol

With hydrogenchloride; sodium hydroxide; ethanol;

DOI:10.1021/ja01295a029

Reference yield:

1,2,4-Trimethylbenzene (95-63-6) → (2,4,5-trimethyl-phenyl)-acetonitrile (75279-58-2)

Guidance literature:

Multi-step reaction with 5 steps

1: zinc cyanide; AlCl₃; benzene / 40 - 45 °C / Einleiten von HCl und Behandeln des Reaktionsgemisches mit wss. HCl

2: zinc; aqueous acetic acid

3: aq.-ethanolic NaOH

4: concentrated aqueous HCl

5: ethanol

With zinc(II) cyanide; hydrogenchloride; sodium hydroxide; aluminium trichloride; ethanol; acetic acid; zinc; benzene;

DOI:10.1021/ja01295a029

upstream raw materials:

2,4,5-trimethylbenzyl chloride

copper(I) cyanide

potassium cyanide

2,4,5-Trimethylbenzyl nitrate

Downstream raw materials:

(2,4,5-trimethyl-phenyl)-acetic acid

(2,4,5-trimethyl-3,6-dinitro-phenyl)-acetic acid

Refernces