1,2,3,4-Tetrachlorobenzene

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 1,2,3,4-Tetrachlorobenzene are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 1,2,3,4-Tetrachlorobenzene?

The molecule 1,2,3,4-Tetrachlorobenzene presents a molecular formula of C6H2Cl4 and its IUPAC name is 1,2,3,4-tetrachlorobenzene.

Tetrachlorobenzene, also known as perchloroethylene or PCE, is a synthetic organic compound with the chemical formula C6Cl4. It is a colorless liquid with a sweet, chloroform-like odor. It is produced by the chlorination of benzene..

PCE is used as a solvent in dry cleaning, as a degreaser for metal parts, and in the production of some types of foam. It is also used as a fumigant, insecticide, and herbicide..

PCE is a human carcinogen. It has been linked to cancer of the liver, kidney, and bladder. It is also a suspected neurotoxin..

PCE is regulated by the U.S. Environmental Protection Agency (EPA) and its use is restricted in some states..

3D structure

Cartesian coordinates

Geometry of 1,2,3,4-Tetrachlorobenzene in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

1,2,3,4-Tetrachlorobenzene GBDZXPJXOMHESU-UHFFFAOYSA-N chemical compound 2D structure molecule svg
1,2,3,4-Tetrachlorobenzene

 

Molecule descriptors

 
IUPAC name1,2,3,4-tetrachlorobenzene
InChI codeInChI=1S/C10H12/c1-2-6-10-8-4-3-7-9(10)5-1/h1-2,5-6H,3-4,7-8H2
InChI KeyGBDZXPJXOMHESU-UHFFFAOYSA-N
SMILESc1(c(c(ccc1Cl)Cl)Cl)Cl

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 name1,2,3,4-tetrachlorobenzene
Molecular formulaC6H2Cl4
Molecular weight215.892
Melting point (ºC)65
Boiling point (ºC)283
Density (g/cm3)2.00
Molar refractivity46.48
LogP4.3
Topological polar surface area-

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.