1-Chloro-2-Methylpropene

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

What is the 1-Chloro-2-Methylpropene?

The molecule 1-Chloro-2-Methylpropene presents a molecular formula of C4H7Cl and its IUPAC name is 1-chloro-2-methylpropene.

Chloroalkanes are a group of alkyl halides in which one or more of the hydrogen atoms in an alkane have been replaced by chlorine atoms. The general formula for chloroalkanes is CnH2n+1Cl. The first four members of the series are methane, chloromethane, ethane, and chloroethane. .

1-Chloro-2-methylpropene is a chloroalkane with the molecular formula C4H7Cl. It is a colourless liquid with a boiling point of 54.5 °C and a melting point of -45 °C. It is insoluble in water but soluble in most organic solvents..

1-Chloro-2-methylpropene is used as a starting material for the manufacture of a variety of chemicals, including herbicides, insecticides, and fumigants. It is also used as a solvent for paints, resins, and adhesives..

3D structure

Cartesian coordinates

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

2D drawing

 

1-Chloro-2-Methylpropene KWISWUFGPUHDRY-UHFFFAOYSA-N chemical compound 2D structure molecule svg
1-Chloro-2-Methylpropene

 

Molecule descriptors

 
IUPAC name1-chloro-2-methylpropene
InChI codeInChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3
InChI KeyKWISWUFGPUHDRY-UHFFFAOYSA-N
SMILESC(=C(C)C)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-chloro-2-methylpropene
Molecular formulaC4H7Cl
Molecular weight90.5514
Melting point (ºC)-
Boiling point (ºC)68
Density (g/cm3)0.920
Molar refractivity25.66
LogP2.1
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.