Pentamethylphenylacetonitrile

Base Information

• Chemical Name: Pentamethylphenylacetonitrile
• CAS No.: 34688-70-5
• Molecular Formula: C13H17 N
• Molecular Weight: 187.285
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID60956170
• Nikkaji Number: J308.264D
• Mol file: 34688-70-5.mol

Synonyms:Pentamethylphenylacetonitrile;34688-70-5;2-(2,3,4,5,6-pentamethylphenyl)acetonitrile;Maybridge3_000926;(Pentamethylphenyl)acetonitrile;SCHEMBL14032484;FJHYQRAQLGAUPF-UHFFFAOYSA-;DTXSID60956170;FJHYQRAQLGAUPF-UHFFFAOYSA-N;HMS1433K02;MFCD00045622;AKOS006230011;2,3,4,5,6-Pentamethylbenzyl cyanide;IDI1_012313;(2,3,4,5,6-Pentamethylphenyl)acetonitrile;FT-0639209;(2,3,4,5,6-Pentamethylphenyl)acetonitrile #;InChI=1/C13H17N/c1-8-9(2)11(4)13(6-7-14)12(5)10(8)3/h6H2,1-5H3

Chemical Property of Pentamethylphenylacetonitrile

Chemical Property:

• Vapor Pressure: 0.000224mmHg at 25°C
• Melting Point: 113-115°C
• Boiling Point: 325.9°Cat760mmHg
• Flash Point: 160.2°C
• PSA: 23.79000
• Density: 0.95g/cm³
• LogP: 3.29468
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 187.136099547
• Heavy Atom Count: 14
• Complexity: 221

Purity/Quality:

99% ^*data from raw suppliers

Pentamethylphenylacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/22:Harmful by inhalation and if swallowed.
• Hazard Codes: R20/22:Harmful by inhalation and if swallowed.
• Statements: 20/21/22
• Safety Statements: 36

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Pentamethylphenylacetonitrile

There total 5 articles about Pentamethylphenylacetonitrile 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:

pentamethylbenzene, (700-12-9) → Pentamethylphenylethanonitrile (34688-70-5)

Guidance literature:

Multi-step reaction with 2 steps

1: HCl / H₂O

With hydrogenchloride; In water;

DOI:10.1021/ja00337a027

Reference yield:

2,3,4,5,6-pentamethylbenzyl chloride (484-65-1) + potassium cyanide (151-50-8) → Pentamethylphenylethanonitrile (34688-70-5)

Guidance literature:

In dimethyl sulfoxide; at 130 ℃; for 5h; high pressure;

Reference yield:

Pentamethylphenylethanonitrile (34688-70-5) → Pentamethylphenyl-acetonitrile (34688-70-5)

Guidance literature:

In fluorosulphonic acid; at -76 ℃; Equilibrium constant; Rate constant; 1.2 V; Pt // 0.1 M CH₃COOH // Pt; Hg/ 0.1 M Hg₂SO₄-reference-electrode;

upstream raw materials:

2,3,4,5,6-pentamethylbenzyl chloride

sodium cyanide

potassium cyanide

pentamethylbenzene,

Downstream raw materials:

2,3,4,5,6-pentamethyl-phenethylamine

ethyl(2,3,4,5,6-pentamethylphenyl)acetate

Pentamethylphenylacetic Acid

2-(2,3,4,5,6-pentamethylphenyl)ethanol