2-Chloro-6-phenoxybenzonitrile

Base Information

• Chemical Name: 2-Chloro-6-phenoxybenzonitrile
• CAS No.: 91692-70-5
• Molecular Formula: C13H8 Cl N O
• Molecular Weight: 229.666
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID20372236
• Nikkaji Number: J1.021.863B
• Wikidata: Q82159827
• Mol file: 91692-70-5.mol

Synonyms:2-chloro-6-phenoxybenzonitrile;91692-70-5;HMS549D06;CDS1_000424;Maybridge1_002712;DivK1c_001464;2-Phenoxy-6-chlorobenzonitrile;DTXSID20372236;XQEBKWUAXCHXRY-UHFFFAOYSA-N;MFCD00051626;AKOS009093438;AS-62456;FT-0611892;F70681

Chemical Property of 2-Chloro-6-phenoxybenzonitrile

Chemical Property:

• Vapor Pressure: 4.23E-05mmHg at 25°C
• Melting Point: 61-63°C
• Refractive Index: 1.622
• Boiling Point: 351°Cat760mmHg
• Flash Point: 166.1°C
• PSA: 33.02000
• Density: 1.29g/cm³
• LogP: 4.00398
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 229.0294416
• Heavy Atom Count: 16
• Complexity: 266

Purity/Quality:

98%Min ^*data from raw suppliers

2-CHLORO-6-PHENOXYBENZONITRILE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R22:Harmful if swallowed.
• Hazard Codes: R22:Harmful if swallowed.
• Statements: 22
• Safety Statements: 22-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)OC2=C(C(=CC=C2)Cl)C#N

Technology Process of 2-Chloro-6-phenoxybenzonitrile

There total 3 articles about 2-Chloro-6-phenoxybenzonitrile 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: 97.0%

2-chloro-6-fluorobenzonitrile (668-45-1) + phenol (108-95-2,27073-41-2) → 2-chloro-6-phenyloxybenzonitrile (91692-70-5)

Guidance literature:

With potassium carbonate; In dimethyl sulfoxide; at 190 ℃; for 0.1h; Microwave irradiation; Sealed tube;

DOI:10.1039/c4md00283k

Reference yield: 95.0%

2-aminomethyl-3-chlorodiphenylether (175136-89-7) → 2-chloro-6-phenyloxybenzonitrile (91692-70-5)

Guidance literature:

With ammonium hydroxide; oxygen; In tert-Amyl alcohol; at 110 ℃; for 24h; under 2250.23 Torr; Autoclave; Green chemistry;

DOI:10.1002/cssc.201402613

Reference yield:

→ 2-chloro-6-phenyloxybenzonitrile (91692-70-5)

Guidance literature:

upstream raw materials:

2-chloro-6-fluorobenzonitrile

phenol

2-aminomethyl-3-chlorodiphenylether

Downstream raw materials:

2-aminomethyl-3-chlorodiphenylether