Cycloheptanecarbonitrile

Base Information

• Chemical Name: Cycloheptanecarbonitrile
• CAS No.: 32730-85-1
• Molecular Formula: C8H13 N
• Molecular Weight: 123.198
• Hs Code.: 2926909090
• European Community (EC) Number: 251-180-4
• NSC Number: 84183
• DSSTox Substance ID: DTXSID50186404
• Nikkaji Number: J275.840G
• Wikidata: Q83057681
• Mol file: 32730-85-1.mol

Synonyms:Cycloheptanecarbonitrile;32730-85-1;Cycloheptyl cyanide;EINECS 251-180-4;AI3-33238;NSC84183;cycloheptankohlenitrile;Cycloheptyl cyanide, 97%;SCHEMBL59959;DTXSID50186404;MFCD00004148;NSC 84183;NSC-84183;AKOS009158771;AC-26546;AS-58297;CS-0079887;FT-0624178;EN300-90287;F53544;J-650098

Chemical Property of Cycloheptanecarbonitrile

Chemical Property:

• Vapor Pressure: 0.23mmHg at 25°C
• Refractive Index: n20/D 1.464(lit.)
• Boiling Point: 207.1°Cat760mmHg
• Flash Point: 85°C
• PSA: 23.79000
• Density: 0.9g/cm³
• LogP: 2.48038
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 123.104799419
• Heavy Atom Count: 9
• Complexity: 112

Purity/Quality:

99% ^*data from raw suppliers

Cycloheptyl cyanide 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 23-26-28-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C1CCCC(CC1)C#N

Technology Process of Cycloheptanecarbonitrile

There total 16 articles about Cycloheptanecarbonitrile 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: 93.0%

cycloheptyl bromide (2404-35-5) + tetra-n-butylammonium cyanide (10442-39-4) → cycloheptanecarbonitrile (32730-85-1)

Guidance literature:

With copper(l) iodide; In acetonitrile; at 20 ℃; for 24h; Inert atmosphere; UV-irradiation;

DOI:10.1021/jacs.5b08452

Reference yield: 92.0%

1-Benzenesulfonyl-cycloheptanecarbonitrile → cycloheptanecarbonitrile (32730-85-1)

Guidance literature:

With magnesium; mercury dichloride; In tetrahydrofuran; methanol; for 2h; 0 deg C to r.t.;

DOI:10.1016/00404-0399(50)11252-

Reference yield: 84.0%

1-(1-Cyanocycloheptyl)-2-carbomethoxyhydrazine (124243-29-4) → cycloheptanecarbonitrile (32730-85-1)

Guidance literature:

With sodium cyanide; In methanol; at 17 ℃; for 4.7h; electrolysis;

DOI:10.1021/jo00290a048

upstream raw materials:

[(p-methylphenyl)sulfonylmethyl]isonitrile

cycloheptanone

1-bromocycloheptene

potassium cyanide

Downstream raw materials:

N-[(1-Cyano-cycloheptyl)-diphenyl-methyl]-benzamide

1-benzylcycloheptane-1-carbonitrile

cycloheptyl(phenyl)methanone

cycloheptanecarboxamide

Refernces

• 1、 Kim, Kunsoon,Lee, Seulchan,Hong, Soon Hyeok. "Direct C(sp3)-H Cyanation Enabled by a Highly Active Decatungstate Photocatalyst". supporting information. p. 5501 - 5505. Retrieved 2021/07/26.
• 2、 Ratani, Tanvi S.,Bachman, Shoshana,Fu, Gregory C.,Peters, Jonas C.. "Photoinduced, Copper-Catalyzed Carbon-Carbon Bond Formation with Alkyl Electrophiles: Cyanation of Unactivated Secondary Alkyl Chlorides at Room Temperature". supporting information. p. 13902 - 13907. Retrieved 2016/01/15.