O-Nitrotoluene

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

What is the O-Nitrotoluene?

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

O-Nitrotoluene is an organic compound with the chemical formula C6H4(NO2)CH3. It is a colourless liquid with a characteristic odour. It is used as a precursor to dyes, explosives and pharmaceuticals..

The O-Nitrotoluene molecule consists of a six-carbon benzene ring with a nitro group attached to the ortho position. The nitro group is a -NO2 group, which is a nitrogen atom bonded to two oxygen atoms. The structure of the O-Nitrotoluene molecule is shown in Figure 1..

The O-Nitrotoluene molecule is soluble in water and has a boiling point of 220°C. It is a flammable liquid and should be stored in a cool, dry place..

3D structure

Cartesian coordinates

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

2D drawing

 

O-Nitrotoluene PLAZTCDQAHEYBI-UHFFFAOYSA-N chemical compound 2D structure molecule svg
O-Nitrotoluene

 

Molecule descriptors

 
IUPAC nameo-nitrotoluene
InChI codeInChI=1S/C9H10O2/c1-7-4-2-3-5-8(7)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChI KeyPLAZTCDQAHEYBI-UHFFFAOYSA-N
SMILES[N+](=O)(c1c(C)cccc1)[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 nameo-nitrotoluene
Molecular formulaC7H7NO2
Molecular weight137.136
Melting point (ºC)-4
Boiling point (ºC)225
Density (g/cm3)1.163
Molar refractivity40.23
LogP2.4
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.