5-Chloro-2-methoxybenzonitrile

Base Information

• Chemical Name: 5-Chloro-2-methoxybenzonitrile
• CAS No.: 55877-79-7
• Molecular Formula: C8H6ClNO
• Molecular Weight: 167.595
• Hs Code.: 2926909090
• European Community (EC) Number: 611-331-0
• DSSTox Substance ID: DTXSID30384204
• Nikkaji Number: J2.644.643K
• Wikidata: Q72453067
• Mol file: 55877-79-7.mol

Synonyms:5-chloro-2-methoxybenzonitrile;55877-79-7;5-Chloro-2-methoxy-benzonitrile;Benzonitrile, 5-chloro-2-methoxy-;MFCD00052867;4-Chloro-2-cyanoanisole;SCHEMBL945003;LREABOKKLIVXNA-UHFFFAOYSA-;DTXSID30384204;BBL100326;CL8226;STL553960;AKOS000113854;CS-W017825;FS-2668;AC-33569;SY047038;BB 0244141;FT-0620261;EN300-1707354;A830848;Z56871715;InChI=1/C8H6ClNO/c1-11-8-3-2-7(9)4-6(8)5-10/h2-4H,1H3

Chemical Property of 5-Chloro-2-methoxybenzonitrile

Chemical Property:

• Vapor Pressure: 0.00845mmHg at 25°C
• Melting Point: 96 °C
• Refractive Index: 1.548
• Boiling Point: 266.8 °C at 760 mmHg
• Flash Point: 115.2 °C
• PSA: 33.02000
• Density: 1.25 g/cm³
• LogP: 2.22028
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Insoluble in water.
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 167.0137915
• Heavy Atom Count: 11
• Complexity: 174

Purity/Quality:

98%,99%, ^*data from raw suppliers

5-Chloro-2-methoxybenzonitrile ^*data from reagent suppliers

Safty Information:

• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36/37/39-45

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=C(C=C(C=C1)Cl)C#N
• Uses: It is employed as an intermediate for pharmaceutical.

Technology Process of 5-Chloro-2-methoxybenzonitrile

There total 8 articles about 5-Chloro-2-methoxybenzonitrile 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: 68.0%

4-chloromethoxybenzene (623-12-1) + Dichloromethyl methyl ether (4885-02-3) → 2-methoxy-5-chlorobenzonitrile (55877-79-7)

Guidance literature:

4-chloromethoxybenzene; Dichloromethyl methyl ether; With zinc dibromide; In 1,2-dichloro-ethane; at 50 ℃; for 15h;

With sodium hydroxide; In 1,4-dioxane; water; at 100 ℃; for 14h;

With ammonium hydroxide; iodine; In 1,4-dioxane; at 20 ℃; for 6h;

DOI:10.1002/ejoc.201403672

Reference yield:

5-chloro-2-hydroxybenzonitrile (13589-72-5) + methyl iodide (74-88-4) → 2-methoxy-5-chlorobenzonitrile (55877-79-7)

Guidance literature:

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

Reference yield:

5-chloro-2-methoxybenzaldehyde (7035-09-8) → 2-methoxy-5-chlorobenzonitrile (55877-79-7)

Guidance literature:

With sodium acetate; ammonium chloride; In formic acid; for 4h; Heating;

DOI:10.1021/jm00012a026

upstream raw materials:

2,5-dichlorobenzonitrile

sodium methylate

5-chloro-2-methoxybenzaldehyde

5-chlorosalicyclaldehyde

Downstream raw materials:

methyl 5-chloro-2-methoxybenzoate

5-chloro-N-(3-chlorophenyl)-2-methoxybenzothioamide

5-chloro-N-(3-chlorophenyl)-2-methoxybenzamide

5-chloro-N-(5-chloro-2-hydroxyphenyl)-2-methoxybenzothioamide