4-Fluorophenylacetonitrile

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

What is the 4-Fluorophenylacetonitrile?

The molecule 4-Fluorophenylacetonitrile presents a molecular formula of C8H6FN and its IUPAC name is 4-fluorophenylacetonitrile.

Phenylacetonitrile is a colorless liquid with a strong, unpleasant odor. It is used as a starting material for the manufacture of a variety of chemicals, including pesticides, pharmaceuticals, and dyes. It is also used as a solvent and as a reagent in organic synthesis..

Phenylacetonitrile is produced by the ammoxidation of toluene. Ammoxidation is a process in which toluene is reacted with ammonia and oxygen over a catalyst to produce phenylacetonitrile and other chemicals..

Phenylacetonitrile is a highly flammable liquid and should be stored in a cool, dry place away from heat and ignition sources. It should be kept in a tightly sealed container..

Phenylacetonitrile is an irritant to the skin, eyes, and respiratory tract. It is toxic if swallowed, inhaled, or absorbed through the skin. Workers exposed to phenylacetonitrile should wear appropriate protective clothing, including gloves, goggles, and a respirator..

Phenylacetonitrile is a dangerous fire hazard. It can explode if heated to its boiling point or if exposed to strong oxidizing agents..

Phenylacetonitrile should be handled with care and disposed of properly..

3D structure

Cartesian coordinates

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

2D drawing

 

4-Fluorophenylacetonitrile JHQBLYITVCBGTO-UHFFFAOYSA-N chemical compound 2D structure molecule svg
4-Fluorophenylacetonitrile

 

Molecule descriptors

 
IUPAC name4-fluorophenylacetonitrile
InChI codeInChI=1S/C6H12O2/c1-5(7)4-6(2,3)8/h8H,4H2,1-3H3
InChI KeyJHQBLYITVCBGTO-UHFFFAOYSA-N
SMILESN#CCc1ccc(F)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-fluorophenylacetonitrile
Molecular formulaC8H6FN
Molecular weight135.138
Melting point (ºC)-
Boiling point (ºC)-
Density (g/cm3)1.130
Molar refractivity35.92
LogP1.9
Topological polar surface area37.3

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.