M-Nitrotoluene

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

What is the M-Nitrotoluene?

The molecule M-Nitrotoluene presents a molecular formula of C7H7NO2 and its IUPAC name is m-nitrotoluene.

M-Nitrotoluene (MNT) is an organic compound with the chemical formula C6H4(NO2)3CH3. It is a pale yellow liquid with a sweet, pungent odor. It is a member of the class of compounds known as nitroaromatics..

MNT is produced by the nitration of toluene with a mixture of nitric and sulfuric acids. The reaction is conducted at temperatures between 80 and 130 degrees Celsius. The product is then distilled to remove impurities..

MNT is used as a precursor to explosives, dyes, and pharmaceuticals. It is also used as a solvent and as a fuel additive..

The primary hazard associated with MNT is its explosive potential. It should be stored in a cool, dry place away from heat and ignition sources..

3D structure

Cartesian coordinates

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

2D drawing

 

M-Nitrotoluene QZYHIOPPLUPUJF-UHFFFAOYSA-N chemical compound 2D structure molecule svg
M-Nitrotoluene

 

Molecule descriptors

 
IUPAC namem-nitrotoluene
InChI codeInChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3
InChI KeyQZYHIOPPLUPUJF-UHFFFAOYSA-N
SMILES[N+](=O)(c1cc(ccc1)C)[O-]

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 namem-nitrotoluene
Molecular formulaC7H7NO2
Molecular weight137.136
Melting point (ºC)16
Boiling point (ºC)231
Density (g/cm3)1.157
Molar refractivity40.23
LogP2.4
Topological polar surface area26.0

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.