2-(2,6-Dichlorophenoxy)acetonitrile

Base Information

• Chemical Name: 2-(2,6-Dichlorophenoxy)acetonitrile
• CAS No.: 21244-78-0
• Molecular Formula: C8H5 Cl2 N O
• Molecular Weight: 202.03700
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID40384053
• Nikkaji Number: J2.612.266J
• Wikidata: Q82175958
• Mol file: 21244-78-0.mol

Synonyms:2-(2,6-dichlorophenoxy)acetonitrile;21244-78-0;2,6-Dichlorophenoxyacetonitrile;(2,6-Dichlorophenoxy)acetonitrile;Acetonitrile,2-(2,6-dichlorophenoxy)-;Maybridge1_008440;HMS565H14;DTXSID40384053;CCG-50177;MFCD00084998;AKOS008948885;AT30767;FT-0608412;SR-01000639575-1

Chemical Property of 2-(2,6-Dichlorophenoxy)acetonitrile

Chemical Property:

• Vapor Pressure: 0.000659mmHg at 25°C
• Boiling Point: 309oC at 760 mmHg
• Flash Point: 140.7oC
• PSA: 33.02000
• Density: 1.372g/cm3
• LogP: 2.89578
• Storage Temp.: 2-8°C
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 200.9748192
• Heavy Atom Count: 12
• Complexity: 179

Purity/Quality:

≥99% ^*data from raw suppliers

2-(2,6-Dichlorophenoxy)acetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn:Harmful
• Statements: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.; R36/37/38:Irritating to eyes, respiratory system
• Safety Statements: S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.; S36/37/39:Wear suitabl

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-(2,6-Dichlorophenoxy)acetonitrile

There total 2 articles about 2-(2,6-Dichlorophenoxy)acetonitrile 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: 89.0%

2,6-Dichlorophenol (87-65-0) + chloroacetonitrile (107-14-2) → 2-(2,6-dichlorophenoxy)acetonitrile (21244-78-0)

Guidance literature:

With potassium carbonate; In acetone; for 1h; Reflux;

DOI:10.1021/ol800527p

Reference yield:

→ 2-(2,6-dichlorophenoxy)acetonitrile (21244-78-0)

Guidance literature:

Cl-CH2-CN, 2,6-Dichlorphenol;

Reference yield: 65.0%

2-(2,6-dichlorophenoxy)acetonitrile (21244-78-0) + 2-bromo-4-nitroanisole (5197-28-4) → 2-(4-bromo-5-methoxy-2-nitrophenyl)acetonitrile (1033715-30-8)

Guidance literature:

With potassium tert-butylate; In N,N-dimethyl-formamide; at -20 ℃;

DOI:10.1021/ol800527p

upstream raw materials:

2,6-Dichlorophenol

chloroacetonitrile

Downstream raw materials:

2-(2,6-Dichloro-phenoxy)-N-methyl-thioacetamide

2-(4-bromo-5-methoxy-2-nitrophenyl)acetonitrile

C₉H₇BrN₂O₃

Refernces

• 1、 Neely,White,Rudzik. "Structure-activity relations in an imidazoline series prepared for their analgesic properties.". . p. 1176 - 1179. Retrieved 2007/10/12.