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

What is the 1-Chlorobutane?

The molecule 1-Chlorobutane presents a molecular formula of C4H9Cl and its IUPAC name is 1-chlorobutane.

Chlorobutane, also known as 1-chlorobutane, is a colorless, flammable liquid with a strong, unpleasant odor. It is used as a solvent and in the manufacture of rubber and plastics..

Chlorobutane is a member of the class of chloroalkanes that contains a single carbon-chlorine bond. The molecule consists of a four-carbon chain with a chlorine atom attached to the first carbon..

Chlorobutane is produced by the chlorination of butane. The reaction is typically performed using a mixture of chlorine and butane in the presence of a catalyst, such as iron chloride..

Chlorobutane is a volatile liquid, with a boiling point of 49 ˚C and a melting point of -24 ˚C. The molecule is relatively stable, with a half-life of greater than 10 years in the atmosphere..

Chlorobutane is used as a solvent in the manufacture of rubber and plastics. It is also used in the production of chlorofluorocarbons (CFCs), which are used as refrigerants and propellants..

Chlorobutane is a central nervous system depressant and exposure to high concentrations can result in dizziness, headache, and nausea. Inhalation of the vapor can also irritate the respiratory tract..

Chlorobutane is a flammable liquid and exposure to fire or high temperatures can result in the release of harmful fumes..

3D structure

Cartesian coordinates

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

2D drawing


1-Chlorobutane VFWCMGCRMGJXDK-UHFFFAOYSA-N chemical compound 2D structure molecule svg


Molecule descriptors

IUPAC name1-chlorobutane
InChI codeInChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3

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-chlorobutane
Molecular formulaC4H9Cl
Molecular weight92.5673
Melting point (ºC)-123
Boiling point (ºC)78
Density (g/cm3)0.890
Molar refractivity26.14
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.