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

What is the Toluene?

The molecule Toluene presents a molecular formula of C7H14 and its IUPAC name is toluene.

Toluene, also known as methylbenzene, is an organic compound with the formula C6H5CH3. It is a colorless, water-insoluble liquid with the smell associated with paint thinners. It is a mono-substituted benzene derivative, consisting of a methyl group attached to a phenyl group..

As the simplest aromatic hydrocarbon, toluene is widely used as an industrial feedstock and as a solvent. Toluene is produced by the catalytic reforming of naphtha and is a component of many types of gasoline. It is also used to make explosives, rubber, and pharmaceuticals..

Toluene has been shown to have negative effects on the human body, including causing damage to the liver, kidney, and nervous system. Long-term exposure to toluene can also lead to memory loss and impaired learning ability..

3D structure

Cartesian coordinates

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

2D drawing


Toluene YXFVVABEGXRONW-UHFFFAOYSA-N chemical compound 2D structure molecule svg


Molecule descriptors

IUPAC nametoluene
InChI codeInChI=1S/C7H12O/c1-2-3-4-5-6-7-8/h5-7H,2-4H2,1H3/b6-5+

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 nametoluene
Molecular formulaC7H14
Molecular weight92.1384
Melting point (ºC)-95
Boiling point (ºC)111
Density (g/cm3)0.870
Molar refractivity31.41
Topological polar surface area17.1

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.