α,α,a-Trichlorotoluene

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

What is the α,α,a-Trichlorotoluene?

The molecule α,α,a-Trichlorotoluene presents a molecular formula of C7H5Cl3 and its IUPAC name is α,α,α',α'-tetrachloro-o-xylene.

α,α,a-Trichlorotoluene is a molecule composed of three chlorine atoms and one toluene molecule. It is a colorless, oily liquid with a strong, unpleasant odor. It is used as a solvent and as a starting material for the production of other chemicals..

Exposure to α,α,a-trichlorotoluene can occur through inhalation, skin contact, and eye contact. Symptoms of exposure include irritation of the eyes, nose, and throat; coughing; difficulty breathing; and dizziness. High levels of exposure can lead to liver and kidney damage, and even death..

α,α,a-Trichlorotoluene is considered a hazardous chemical and should be handled with care. When working with this chemical, be sure to wear proper protective clothing, including gloves, goggles, and a respirator. In case of spill or exposure, be sure to immediately wash the affected area with soap and water and seek medical attention if necessary..

3D structure

Cartesian coordinates

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

2D drawing

 

α,α,a-Trichlorotoluene XEMRAKSQROQPBR-UHFFFAOYSA-N chemical compound 2D structure molecule svg
α,α,a-Trichlorotoluene

 

Molecule descriptors

 
IUPAC nameα,α,α',α'-tetrachloro-o-xylene
InChI codeInChI=1S/C4H6O3/c1-3(5)7-4(2)6/h1-2H3
InChI KeyXEMRAKSQROQPBR-UHFFFAOYSA-N
SMILESC(c1ccccc1)(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 nameα,α,α',α'-tetrachloro-o-xylene
Molecular formulaC7H5Cl3
Molecular weight195.474
Melting point (ºC)-8
Boiling point (ºC)223
Density (g/cm3)1.380
Molar refractivity45.68
LogP3.5
Topological polar surface area43.4

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.