4-Aminobenzyl Cyanide

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 4-Aminobenzyl Cyanide are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 4-Aminobenzyl Cyanide?

The molecule 4-Aminobenzyl Cyanide presents a molecular formula of C8H8N2 and its IUPAC name is 4-aminobenzyl cyanide.

Aminobenzyl cyanide is a molecule composed of a benzyl group attached to an amine group and a cyanide group. The compound has a molar mass of 137.15 g/mol and a boiling point of 310 °C. It is used as a reagent in organic synthesis and as a chemical intermediate..

Aminobenzyl cyanide is a colourless liquid with a pungent odour. It is soluble in water and insoluble in organic solvents. The compound is corrosive and reacts with metals to form cyanides..

Aminobenzyl cyanide is produced by the reaction of benzyl chloride and sodium cyanide. The compound is used as a starting material for the synthesis of a variety of organic compounds..

Aminobenzyl cyanide is a hazardous compound and should be handled with care..

3D structure

Cartesian coordinates

Geometry of 4-Aminobenzyl Cyanide in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

4-Aminobenzyl Cyanide YCWRFIYBUQBHJI-UHFFFAOYSA-N chemical compound 2D structure molecule svg
4-Aminobenzyl Cyanide

 

Molecule descriptors

 
IUPAC name4-aminobenzyl cyanide
InChI codeInChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3
InChI KeyYCWRFIYBUQBHJI-UHFFFAOYSA-N
SMILESN#CCc1ccc(N)cc1

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 name4-aminobenzyl cyanide
Molecular formulaC8H8N2
Molecular weight132.163
Melting point (ºC)45
Boiling point (ºC)312
Density (g/cm3)-
Molar refractivity40.37
LogP1.9
Topological polar surface area29.5

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.