7-Chloroheptanonitrile

Base Information

• Chemical Name: 7-Chloroheptanonitrile
• CAS No.: 22819-91-6
• Molecular Formula: C7H12 Cl N
• Molecular Weight: 145.632
• Hs Code.: 2926909090
• European Community (EC) Number: 245-249-8
• UNII: 7Z6N6926QC
• DSSTox Substance ID: DTXSID30177375
• Nikkaji Number: J286.322G
• Wikidata: Q83047711
• Mol file: 22819-91-6.mol

Synonyms:7-CHLOROHEPTANONITRILE;7-chloroheptanenitrile;22819-91-6;7-Chloroheptane-1-nitrile;EINECS 245-249-8;C7H12ClN;Heptanenitrile, 7-chloro-;C7-H12-Cl-N;SCHEMBL11225741;DTXSID30177375;7Z6N6926QC;MFCD00039504;AKOS006230425;CS-0450122;FT-0621388

Chemical Property of 7-Chloroheptanonitrile

Chemical Property:

• Vapor Pressure: 0.0343mmHg at 25°C
• Refractive Index: 1.4520
• Boiling Point: 242.3°Cat760mmHg
• Flash Point: 108.7°C
• PSA: 23.79000
• Density: 0.978g/cm³
• LogP: 2.69928
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 145.0658271
• Heavy Atom Count: 9
• Complexity: 92.3

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s): R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Hazard Codes: R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
• Statements: 20/21/22
• Safety Statements: 28-36/37

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C(CCCCl)CCC#N

Technology Process of 7-Chloroheptanonitrile

There total 12 articles about 7-Chloroheptanonitrile 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: 51.0%

7-(benzyloxy)heptanenitrile (147566-01-6) → 7-chloroheptanenitrile (22819-91-6)

Guidance literature:

7-(benzyloxy)heptanenitrile; With palladium 10% on activated carbon; hydrogen; In methanol; for 2h; under 760.051 Torr; Inert atmosphere;

With thionyl chloride; In toluene;

DOI:10.1016/j.bmc.2014.01.032

Reference yield:

sodium cyanide (143-33-9,25596-52-5) + 1,6-dichlorohexane (2163-00-0) → 7-chloroheptanenitrile (22819-91-6)

Guidance literature:

With Tetrahydrofurfuryl alcohol;

Reference yield:

heptanenitrile (629-08-3) → 7-chloroheptanenitrile (22819-91-6) + 3-Chloro-1-cyanohexan (5829-82-3) + 6-Chloro-heptanenitrile (88725-94-4) + 3-Chloro-heptanenitrile

Guidance literature:

With sodium persulfate; copper dichloride; In water; at 85 - 90 ℃; for 10h; Yield given. Further byproducts given. Yields of byproduct given;

DOI:10.1007/BF00955778

upstream raw materials:

1-chloro-5-iodopentane

acetonitrile

sodium cyanide

1,6-dichlorohexane

Downstream raw materials:

7-(2,4-dichloro-phenoxy)-heptanenitrile

7-Diaethylamino-heptannitril

7-Dibenzylamino-heptanenitrile

4',7-dichloroheptanophenone