Benzene

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

What is the Benzene?

The molecule Benzene presents a molecular formula of C6H12 and its IUPAC name is benzene.

Benzene is an organic chemical compound with the molecular formula C6H6. It is a colorless and flammable liquid with a sweet smell. Benzene is a natural constituent of crude oil and is one of the elementary petrochemicals. Due to its high stability, it is used as a solvent in many industrial processes. Benzene is a human carcinogen and its exposure is linked to leukemia..

3D structure

Cartesian coordinates

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

2D drawing

 

Benzene UHOVQNZJYSORNB-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Benzene

 

Molecule descriptors

 
IUPAC namebenzene
InChI codeInChI=1S/C14H12O2/c15-14(13-9-5-2-6-10-13)16-11-12-7-3-1-4-8-12/h1-10H,11H2
InChI KeyUHOVQNZJYSORNB-UHFFFAOYSA-N
SMILESc1ccccc1

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 namebenzene
Molecular formulaC6H12
Molecular weight78.1118
Melting point (ºC)6
Boiling point (ºC)80
Density (g/cm3)0.880
Molar refractivity26.44
LogP1.7
Topological polar surface area26.3

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.