3-Chloro-2-methylpropionitrile

Base Information

• Chemical Name: 3-Chloro-2-methylpropionitrile
• CAS No.: 7659-45-2
• Molecular Formula: C4H6ClN
• Molecular Weight: 103.551
• European Community (EC) Number: 231-624-3
• NSC Number: 97379
• DSSTox Substance ID: DTXSID201305174
• Nikkaji Number: J307.914G
• Mol file: 7659-45-2.mol

Synonyms:3-Chloro-2-methylpropionitrile;7659-45-2;3-chloro-2-methylpropanenitrile;EINECS 231-624-3;NSC97379;SCHEMBL1342896;3-chloro-2-methyl-propionitrile;3-Chloro-2-methylpropiononitrile;DTXSID201305174;MFCD00001874;NSC 97379;NSC-97379;3-Chloro-2-methylpropionitrile, 95%;AKOS009156876;CS-0140567;FT-0769681;EN300-1240331

Chemical Property of 3-Chloro-2-methylpropionitrile

Chemical Property:

• Vapor Pressure: 1.94mmHg at 25°C
• Refractive Index: n20/D 1.434(lit.)
• Boiling Point: 164.7°Cat760mmHg
• Flash Point: 61.1°C
• PSA: 23.79000
• Density: 1.038g/cm³
• LogP: 1.38488
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 103.0188769
• Heavy Atom Count: 6
• Complexity: 70.9

Purity/Quality:

99%, ^*data from raw suppliers

3-Chloro-2-methylpropionitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 16-26-27-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(CCl)C#N

Technology Process of 3-Chloro-2-methylpropionitrile

There total 10 articles about 3-Chloro-2-methylpropionitrile 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: 81.0%

3-(1-Hydroxy-1-methyl-ethylazo)-2-methyl-propionitrile (76680-66-5) → 3-chlorobutyronitrile (53778-71-5) + chloroform (67-66-3,8013-54-5) + 3-chloro-2-methylpropanenitrile (7659-45-2) + acetone (67-64-1)

Guidance literature:

With tetrachloromethane; Product distribution; Rate constant; Ambient temperature; decomposition in benzene, other temperature, inhibitors effect;

DOI:10.1021/ja00391a063

Reference yield:

Isobutyronitrile (78-82-0) → chloroisobutyronitrile (3331-60-0) + 3-chloro-2-methylpropanenitrile (7659-45-2)

Guidance literature:

at 45 - 65 ℃; bei der Chlorierung in fluessiger Phase im Sonnenlicht_.Irradiation;

Reference yield:

phosphorus pentachloride (10026-13-8,874483-75-7) + 2-hydroxy-2-methylpropanenitrile (75-86-5) → chloroisobutyronitrile (3331-60-0) + 3-chloro-2-methylpropanenitrile (7659-45-2)

Guidance literature:

DOI:10.1021/ja01181a048

upstream raw materials:

pyridine

phosgene

2-hydroxy-2-methylpropanenitrile

Isobutyronitrile

Downstream raw materials:

methacrylonitrile

β-chloro-isobutyric acid amide

(R)-(+)-β-chloro-isobutyric acid

Refernces

• 1、 Nazran, Avtar S.,Warkentin, John. "Convenient thermal sources of β-cyanoalkyl radicals from α-hydroxydiazenes". . p. 236 - 237. Retrieved 2007/10/02.