Cyclohexyl Cyanide

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for Cyclohexyl Cyanide are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the Cyclohexyl Cyanide?

The molecule Cyclohexyl Cyanide presents a molecular formula of C7H11N and its IUPAC name is cyclohexyl cyanide.

Cyclohexyl cyanide is a colourless liquid with a pungent odour. It is used as a solvent and as a reagent in organic synthesis. It is also a starting material for the manufacture of other chemicals, including dyes and pharmaceuticals..

Cyclohexyl cyanide is produced by the action of cyanogen chloride on cyclohexanol in the presence of a catalyst..

Cyclohexyl cyanide is a liquid at room temperature with a boiling point of 155°C. It is soluble in water and is miscible with most organic solvents..

Cyclohexyl cyanide is an irritant to the skin, eyes and respiratory tract. Ingestion of the chemical can cause nausea, vomiting and diarrhoea. Inhalation of vapours or aerosuption of the chemical can also lead to death..

3D structure

Cartesian coordinates

Geometry of Cyclohexyl Cyanide in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

Cyclohexyl Cyanide VBWIZSYFQSOUFQ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Cyclohexyl Cyanide

 

Molecule descriptors

 
IUPAC namecyclohexyl cyanide
InChI codeInChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2
InChI KeyVBWIZSYFQSOUFQ-UHFFFAOYSA-N
SMILESN#CC1CCCCC1

Other names (synonyms)

IUPAC nomenclature provides a standardized method for naming chemical compounds. Although this system is widely used in chemistry, many chemical compounds have also other names commonly used in different contexts. These synonyms can come from a variety of sources and are used for a variety of purposes.

One common source of synonyms for chemical compounds is the common or trivial names, assigned on the basis of appearance, properties, or origin of the molecule.

Another source of synonyms are historical or obsolete names employed in the past, however replaced nowadays by more modern or standardized names.

In addition to common and historical names, chemical compounds may also have synonyms that are specific to a particular field or industry.

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:

Physico-Chemical properties

IUPAC namecyclohexyl cyanide
Molecular formulaC7H11N
Molecular weight109.169
Melting point (ºC)11
Boiling point (ºC)-
Density (g/cm3)0.919
Molar refractivity33.40
LogP2.1
Topological polar surface area-

LogP and topological polar surface area (TPSA) values were estimated using Open Babel software.

The n-octanol/water partition coeficient (Kow) data is applied in toxicology and drug research. Kow values are used, to guess the environmental fate of persistent organic pollutants. High partition coefficients values, tend to accumulate in the fatty tissue of organisms. Molecules with a log(Kow) (or LogP) greater than 5 are considered to bioaccumulate.

TPSA values are the sum of the surface area over all polar atoms or molecules, mainly oxygen and nitrogen, also including hydrogen atoms.

In medicinal chemistry, TPSA is used to assess the ability of a drug to permeabilise cells.

For molecules to penetrate the blood-brain barrier (and act on receptors in the central nervous system), TPSA values below 90 Å2 are required. Thus, molecules with a polar surface area greater than 140 Å2 tend to be poorly permeable to cell membranes.