P-Xylene

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

What is the P-Xylene?

The molecule P-Xylene presents a molecular formula of C8H10 and its IUPAC name is p-xylene.

P-Xylene is a molecule consisting of two benzene rings connected by a single bond. The structure of P-Xylene is very similar to that of toluene, except that the methyl group in toluene is replaced by a hydrogen atom..

P-Xylene is a clear, colorless liquid with a sweet, gasoline-like odor. It is insoluble in water, but soluble in most organic solvents. P-Xylene is produced by the catalytic dehydrogenation of m-xylene..

P-Xylene is used as a starting material in the production of terephthalic acid, which is used to make polyester fibers and plastics. P-Xylene is also used as a solvent for paints, inks, and adhesives..

P-Xylene is a flammable liquid and vapor. The vapor is heavier than air and can travel a long distance to an ignition source and flash back. P-Xylene can be harmful if inhaled or ingested. Skin contact can cause irritation and burns..

3D structure

Cartesian coordinates

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

2D drawing

 

P-Xylene URLKBWYHVLBVBO-UHFFFAOYSA-N chemical compound 2D structure molecule svg
P-Xylene

 

Molecule descriptors

 
IUPAC namep-xylene
InChI codeInChI=1S/C11H22/c1-2-3-5-8-11-9-6-4-7-10-11/h11H,2-10H2,1H3
InChI KeyURLKBWYHVLBVBO-UHFFFAOYSA-N
SMILESc1(ccc(cc1)C)C

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 namep-xylene
Molecular formulaC8H10
Molecular weight106.165
Melting point (ºC)13
Boiling point (ºC)138
Density (g/cm3)0.861
Molar refractivity36.37
LogP2.3
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.