1-Chloropentane

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

What is the 1-Chloropentane?

The molecule 1-Chloropentane presents a molecular formula of C5H11Cl and its IUPAC name is 1-chloropentane.

Chloropentane is a molecule composed of one chlorine atom and five carbon atoms. It lies as a haloalkane, and is a clear, colorless liquid at room temperature. Chloropentane is used as a solvent and as a starting material for the production of other chemicals..

Chloropentane is produced by the chlorination of pentane. Pentane is a hydrocarbon with the molecular formula C5H12. When chlorine is added to pentane, one of the carbon-hydrogen bonds is replaced by a chlorine-carbon bond..

The physical properties of chloropentane depend on the ratio of chlorine to carbon atoms in the molecule. If the ratio is one chlorine atom for every five carbon atoms, the molecule is known as 1-chloropentane. If the ratio is two chlorine atoms for every five carbon atoms, the molecule is known as 2-chloropentane..

1-Chloropentane is a clear, colorless liquid at room temperature. It has a boiling point of 72 degrees Celsius and a melting point of -63 degrees Celsius. 1-Chloropentane is insoluble in water but is miscible with organic solvents..

2-Chloropentane is also a clear, colorless liquid at room temperature. It has a boiling point of 96 degrees Celsius and a melting point of -48 degrees Celsius. 2-Chloropentane is less soluble in water than 1-chloropentane but is still miscible with organic solvents..

Chloropentane is used as a solvent in many chemical processes. It is also used as a starting material for the production of other chemicals, such as chloroform and carbon tetrachloride..

Chloropentane is a flammable liquid and should be stored in a cool, dry place. It should be kept away from heat and ignition sources..

3D structure

Cartesian coordinates

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

2D drawing

 

1-Chloropentane SQCZQTSHSZLZIQ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
1-Chloropentane

 

Molecule descriptors

 
IUPAC name1-chloropentane
InChI codeInChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3
InChI KeySQCZQTSHSZLZIQ-UHFFFAOYSA-N
SMILESClCCCCC

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-chloropentane
Molecular formulaC5H11Cl
Molecular weight106.594
Melting point (ºC)-99
Boiling point (ºC)108
Density (g/cm3)0.880
Molar refractivity30.95
LogP2.4
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.