Methoxyacetonitrile

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

What is the Methoxyacetonitrile?

The molecule Methoxyacetonitrile presents a molecular formula of C3H5NO and its IUPAC name is methoxyacetonitrile.

Methoxyacetonitrile is a molecule with the chemical formula C3H6NO. It is a colorless liquid with a sweet, fruity odor. It is miscible with water and is soluble in most organic solvents. Methoxyacetonitrile is produced by the reaction of acetonitrile with methanol in the presence of a catalyst..

Methoxyacetonitrile is used as a solvent and as a reagent in organic synthesis. It is also used as a denaturant for alcohols..

Methoxyacetonitrile is a flammable liquid and should be kept away from heat and open flame. It should be stored in a cool, dry place in a well-ventilated area..

3D structure

Cartesian coordinates

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

2D drawing

 

Methoxyacetonitrile QKPVEISEHYYHRH-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Methoxyacetonitrile

 

Molecule descriptors

 
IUPAC namemethoxyacetonitrile
InChI codeInChI=1S/C6H6O3/c1-8-6(7)5-3-2-4-9-5/h2-4H,1H3
InChI KeyQKPVEISEHYYHRH-UHFFFAOYSA-N
SMILESN#CCOC

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 namemethoxyacetonitrile
Molecular formulaC3H5NO
Molecular weight71.0779
Melting point (ºC)-
Boiling point (ºC)120
Density (g/cm3)0.960
Molar refractivity17.37
LogP0.2
Topological polar surface area39.4

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.