cis-1,4-Dichloro-2-Butene

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

What is the cis-1,4-Dichloro-2-Butene?

The molecule cis-1,4-Dichloro-2-Butene presents a molecular formula of C4H6Cl2 and its IUPAC name is cis-1,4-dichloro-2-butene.

Cis-1,4-dichloro-2-butene is a molecule composed of two carbon atoms and four chlorine atoms. The chlorine atoms are arranged in a 1,4-dichloro configuration, meaning that they are bonded to adjacent carbon atoms in a linear fashion. The "cis" designation means that the two chlorine atoms on the left side of the molecule are on the same side of the double bond, while the two chlorine atoms on the right side are on the opposite side. This molecule is used as a starting material in the production of a variety of chemicals, including PVC plastic..

3D structure

Cartesian coordinates

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

2D drawing

 

cis-1,4-Dichloro-2-Butene FQDIANVAWVHZIR-UPHRSURJSA-N chemical compound 2D structure molecule svg
cis-1,4-Dichloro-2-Butene

 

Molecule descriptors

 
IUPAC namecis-1,4-dichloro-2-butene
InChI codeInChI=1S/C8H16/c1-3-5-7-8-6-4-2/h7-8H,3-6H2,1-2H3/b8-7-
InChI KeyFQDIANVAWVHZIR-UPHRSURJSA-N
SMILESC(=C\CCl)\CCl

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 namecis-1,4-dichloro-2-butene
Molecular formulaC4H6Cl2
Molecular weight124.996
Melting point (ºC)-48
Boiling point (ºC)152
Density (g/cm3)1.188
Molar refractivity30.46
LogP2.0
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.