2,3,6-Trichlorophenylacetonitrile

Base Information

• Chemical Name: 2,3,6-Trichlorophenylacetonitrile
• CAS No.: 3215-65-4
• Molecular Formula: C8H4 Cl3 N
• Molecular Weight: 220.485
• Hs Code.: 2926909090
• European Community (EC) Number: 221-731-3
• NSC Number: 166425
• DSSTox Substance ID: DTXSID2062907
• Nikkaji Number: J262.318H
• Wikidata: Q81990344
• Mol file: 3215-65-4.mol

Synonyms:2,3,6-Trichlorophenylacetonitrile;3215-65-4;2-(2,3,6-trichlorophenyl)acetonitrile;2,3,6-Trichlorobenzyl cyanide;Benzeneacetonitrile, 2,3,6-trichloro-;Acetonitrile, (2,3,6-trichlorophenyl)-;EINECS 221-731-3;NSC 166425;NSC166425;2,6-Trichlorobenzyl cyanide;SCHEMBL7271261;DTXSID2062907;2,3,6-Trichlorobenzeneacetonitrile;Acetonitrile,3,6-trichlorophenyl)-;MFCD00051457;AKOS022389938;NSC-166425;(2,3,6-trichloro)-phenyl-acetonitrile;FT-0609473;2,3,6-trichlorophenylacetonitrile, AldrichCPR

Chemical Property of 2,3,6-Trichlorophenylacetonitrile

Chemical Property:

• Vapor Pressure: 0.000398mmHg at 25°C
• Melting Point: 64-66°C
• Boiling Point: 316.9°Cat760mmHg
• Flash Point: 138.2°C
• PSA: 23.79000
• Density: 1.455g/cm³
• LogP: 3.71288
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 218.940932
• Heavy Atom Count: 12
• Complexity: 198

Purity/Quality:

98%min ^*data from raw suppliers

2,3,6-trichlorophenylacetonitrile AldrichCPR ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Hazard Codes: Xi
• Statements: 20/21/22-36
• Safety Statements: 22-36/37-26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C(=C1Cl)CC#N)Cl)Cl

Technology Process of 2,3,6-Trichlorophenylacetonitrile

There total 7 articles about 2,3,6-Trichlorophenylacetonitrile 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: 94.0%

sodium cyanide (773837-37-9) + 2,3,6-trichlorobenzyl bromide (4960-48-9) → (2,3,6-trichlorophenyl)acetonitrile (3215-65-4)

Guidance literature:

In ethanol;

Reference yield:

1,2,4-trichloro-3-methylbenzene (2077-46-5) → (2,3,6-trichlorophenyl)acetonitrile (3215-65-4)

Guidance literature:

Multi-step reaction with 2 steps

1: N-bromosuccinimide / benzoyl peroxide / CCl₄

2: dimethylsulfoxide / 5 h / 40 - 50 °C

With N-Bromosuccinimide; dibenzoyl peroxide; In tetrachloromethane; dimethyl sulfoxide;

DOI:10.1016/0031-9422(88)80592-2

Reference yield:

sodium cyanide (143-33-9,25596-52-5) + 2,3,6-trichlorobenzyl bromide (4960-48-9) → (2,3,6-trichlorophenyl)acetonitrile (3215-65-4)

Guidance literature:

In dimethyl sulfoxide; at 40 - 50 ℃; for 5h; Yield given;

DOI:10.1016/0031-9422(88)80592-2

upstream raw materials:

potassium cyanide

2,3,6-trichlorobenzyl bromide

sodium cyanide

1,2,4-trichloro-3-methylbenzene

Downstream raw materials:

6-(2,3,6-trichloro-phenyl)-pyrido[2,3-d]pyrimidine-2,7-diamine

2.3.6-Trichlor-phenylessigsaeure-methylester

Refernces

• 1、 Taylor, David C.,Wightman, Frank,Kazakoff, Clem W.. "METABOLISM OF CHLOROPHENYLALANINES IN CROP AND WEED PLANTS IN RELATION TO THE FORMATION OF POTENTIAL HERBICIDAL END PRODUCTS". . p. 51 - 72. Retrieved 2007/10/02.