3-Chlorobutanenitrile

Base Information

• Chemical Name: 3-Chlorobutanenitrile
• CAS No.: 53778-71-5
• Molecular Formula: C4H6ClN
• Molecular Weight: 103.551
• Hs Code.: 2926909090
• European Community (EC) Number: 258-762-7
• DSSTox Substance ID: DTXSID40968559
• Nikkaji Number: J100.760B
• Mol file: 53778-71-5.mol

Synonyms:3-chlorobutanenitrile;Butanenitrile,3-chloro-;53778-71-5;3-Chlorobutyronitrile;EINECS 258-762-7;Butanenitrile, 3-chloro-;SCHEMBL1344356;DTXSID40968559

Chemical Property of 3-Chlorobutanenitrile

Chemical Property:

• Vapor Pressure: 0.915mmHg at 25°C
• Refractive Index: 1.421
• Boiling Point: 180 °C at 760 mmHg
• Flash Point: 70.6 °C
• PSA: 23.79000
• Density: 1.038 g/cm³
• LogP: 1.52738
• XLogP3: 0.9
• 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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC#N)Cl

Technology Process of 3-Chlorobutanenitrile

There total 11 articles about 3-Chlorobutanenitrile 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: 75.0%

but-3-enenitrile (109-75-1) → 3-chlorobutyronitrile (53778-71-5)

Guidance literature:

With chloro-trimethyl-silane; water; for 5h; Ambient temperature;

DOI:10.1080/00397919608003752

Reference yield:

propyl cyanide (109-74-0) → 3-chlorobutyronitrile (53778-71-5)

Guidance literature:

With chlorine; at 450 ℃;

upstream raw materials:

propyl cyanide

3-hydroxybutanenitrile

but-3-enenitrile

3-(1-Hydroxy-1-methyl-ethylazo)-2-methyl-propionitrile

Downstream raw materials:

2-butenoic acid

crotononitrile

2-Anilinopropyl Cyanide

4-piperazin-1-yl-butyronitrile

Refernces

• 1、 Dneprovskii, A. S.,Mil'tsov, S. A.,Arbuzov, P. V.. "MECHANISMS OF FREE-RADICAL REACTIONS. XXIV. QUANTITATIVE DESCRIPTION OF THE POLAR EFFECTS OF SUBSTITUENTS ON THE KINETICS OF THE FREE-RADICAL CHLORINATION OF ALIPHATIC COMPOUNDS BY N-CHLOROPIPERIDINE". . p. 1826 - 1835. Retrieved 2007/10/02.
• 2、 Nazran, Avtar S.,Warkentin, John. "Convenient thermal sources of β-cyanoalkyl radicals from α-hydroxydiazenes". . p. 236 - 237. Retrieved 2007/10/02.