Acrylonitrile, 2-(chloromethyl)-

Base Information

• Chemical Name: Acrylonitrile, 2-(chloromethyl)-
• CAS No.: 7659-44-1
• Molecular Formula: C4H4ClN
• Molecular Weight: 101.535
• NSC Number: 231694
• UNII: GJ53D35TK5
• DSSTox Substance ID: DTXSID20227393
• Nikkaji Number: J55.140F
• Wikidata: Q83107126
• Mol file: 7659-44-1.mol

Synonyms:2-(chloromethyl)prop-2-enenitrile;7659-44-1;ACRYLONITRILE, 2-(CHLOROMETHYL)-;2-(Chloromethyl)acrylonitrile;2-Propenenitrile, 2-(chloromethyl)-;2-(Chloromethyl)-2-propenenitrile;alpha-(Chloromethyl)acrylonitrile;Acrylonitrile, alpha-(chloromethyl)-;NSC 231694;BRN 1098488;GJ53D35TK5;NSC-231694;3-02-00-01297 (Beilstein Handbook Reference);NSC231694;C4H4ClN;WLN: G1YU1&CN;UNII-GJ53D35TK5;2-(chloromethyl)-acrylonitrile;SCHEMBL1827049;DTXSID20227393;AKOS006386495;Acrylonitrile, .alpha.-(chloromethyl)-;LS-14755;EN300-192801

Chemical Property of Acrylonitrile, 2-(chloromethyl)-

Chemical Property:

• Vapor Pressure: 0.76mmHg at 25°C
• Boiling Point: 183.7°Cat760mmHg
• Flash Point: 78.6°C
• PSA: 23.79000
• Density: 1.077g/cm³
• LogP: 1.30498
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 101.0032268
• Heavy Atom Count: 6
• Complexity: 97.4

Purity/Quality:

97% ^*data from raw suppliers

2-(chloromethyl)prop-2-enenitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=C(CCl)C#N

Technology Process of Acrylonitrile, 2-(chloromethyl)-

There total 2 articles about Acrylonitrile, 2-(chloromethyl)- 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:

2,2'-azobis(isobutyronitrile) (78-67-1) → 2-(chloromethyl)acrylonitrile (7659-44-1) + chloroisobutyronitrile (3331-60-0) + 2-Chloro-2-dichloromethylpropionitrile (50744-66-6) + 2,3-Dichloro-2-dichloromethylpropionitrile (50744-67-7) + 3-Chloro-2-dichloromethylpropionitrile (34819-48-2) + methacrylonitrile (126-98-7,25067-61-2)

Guidance literature:

With chlorine; In tetrachloromethane; at 70 ℃; for 1.5h; Product distribution;

Reference yield:

α-acetoxy-β-chloro-isobutyronitrile (50744-90-6) → 2-(chloromethyl)acrylonitrile (7659-44-1) + 3-Chlor-2-methyl-acrylonitril (10329-37-0)

Guidance literature:

(pyrolysis);

DOI:10.1021/ja01477a026

Reference yield: 68.0%

2-(chloromethyl)acrylonitrile (7659-44-1) + [(1,3-bis-(2,6-diisopropylphenyl)-1,3-dihydro-2H-imidazol-2-ylidene)PdCl(μ-Cl)]2 → (η3-2-cyanoallyl)Pd(IPr)Cl

Guidance literature:

With carbon monoxide; potassium carbonate; In dichloromethane; water; at 20 ℃; for 0.5h;

DOI:10.1021/om501250y

upstream raw materials:

α-acetoxy-β-chloro-isobutyronitrile

2,2'-azobis(isobutyronitrile)

Downstream raw materials:

α-(bromomethyl)acrylonitrile

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