3-Chlorophenoxyacetonitrile

Base Information

• Chemical Name: 3-Chlorophenoxyacetonitrile
• CAS No.: 43111-32-6
• Molecular Formula: C8H6 Cl N O
• Molecular Weight: 167.59
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID40195702
• Nikkaji Number: J1.493.014K
• Wikidata: Q69755210
• Mol file: 43111-32-6.mol

Synonyms:3-Chlorophenoxyacetonitrile;43111-32-6;2-(3-chlorophenoxy)acetonitrile;Acetonitrile, (3-chlorophenoxy)-;MFCD00017332;SCHEMBL7398355;NHHNUPMHGVIQQC-UHFFFAOYSA-;DTXSID40195702;2-(3-Chlorophenoxy)-acetonitrile;Acetonitrile,2-(3-chlorophenoxy)-;AKOS000180940;SY011000;CS-0128257;FT-0615506;FT-0615507;A872756

Chemical Property of 3-Chlorophenoxyacetonitrile

Chemical Property:

• Appearance/Colour: white to almost white low melting solid
• Vapor Pressure: 0.00394mmHg at 25°C
• Melting Point: 30-34°C
• Refractive Index: 1.5430 (estimate)
• Boiling Point: 279.8°Cat760mmHg
• Flash Point: 123°C
• PSA: 33.02000
• Density: 1.238g/cm³
• LogP: 2.24238
• Storage Temp.: 2-8°C
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 167.0137915
• Heavy Atom Count: 11
• Complexity: 163

Purity/Quality:

97% ^*data from raw suppliers

3-Chlorophenoxyacetonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Hazard Codes: Xn:Harmful
• Statements: 25-36/37/38
• Safety Statements: 20-26-36/37-45-60

MSDS Files:

Useful:

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

Technology Process of 3-Chlorophenoxyacetonitrile

There total 2 articles about 3-Chlorophenoxyacetonitrile 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: 82.9%

3-monochlorophenol (108-43-0) + cyanomethyl bromide (590-17-0) → (3-chloro-phenoxy)-acetonitrile (43111-32-6)

Guidance literature:

With potassium carbonate; In acetone; at 20 ℃;

DOI:10.1021/co400142t

Reference yield:

3-monochlorophenol (108-43-0) + chloroacetonitrile (107-14-2) → (3-chloro-phenoxy)-acetonitrile (43111-32-6)

Guidance literature:

With potassium carbonate; butanone; potassium iodide;

Reference yield: 85.0%

(3-chloro-phenoxy)-acetonitrile (43111-32-6) + benzoic acid hydrazide (613-94-5) → Benzoic acid [1-amino-2-(3-chloro-phenoxy)-eth-(E)-ylidene]-hydrazide

Guidance literature:

With sodium ethanolate; In ethanol; 1.) r.t., 1 h, 2.) 0 deg C, 2 h; r.t., overnight;

DOI:10.1055/s-1998-2036

upstream raw materials:

3-monochlorophenol

chloroacetonitrile

cyanomethyl bromide

Downstream raw materials:

2-(3-chlorophenoxy) ethanethioamide

2.2.2-Trichlor-1.1-bis-<(3-chlorphenoxy)acetamino>-aethan

2-(3-chlorophenoxy)propionitrile

Isonicotinic acid [1-amino-2-(3-chloro-phenoxy)-eth-(E)-ylidene]-hydrazide

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