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

What is the 1-Chloro-2-Methylpropane?

The molecule 1-Chloro-2-Methylpropane presents a molecular formula of C4H9Cl and its IUPAC name is 1-chloro-2-methylpropane.

1-Chloro-2-Methylpropane is a molecule with the chemical formula C3H7Cl. It is a clear, colorless liquid with a strong, unpleasant odor. It is insoluble in water and has a boiling point of 77 °C..

1-Chloro-2-methylpropane is used as a solvent and as a starting material for the manufacture of other chemicals. It is also used as an insecticide and as a fumigant..

Health effects of 1-chloro-2-methylpropane.

1-Chloro-2-methylpropane is a central nervous system depressant. Exposure to high concentrations can cause dizziness, headache, nausea, vomiting, and unconsciousness. Prolonged exposure can damage the liver and kidneys..

1-Chloro-2-methylpropane is a skin and eye irritant. Exposure to the vapor can cause coughing and difficulty breathing..

1-Chloro-2-methylpropane lies as a hazardous substance in the United States..

3D structure

Cartesian coordinates

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

2D drawing


1-Chloro-2-Methylpropane QTBFPMKWQKYFLR-UHFFFAOYSA-N chemical compound 2D structure molecule svg


Molecule descriptors

IUPAC name1-chloro-2-methylpropane
InChI codeInChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3

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-methylpropane
Molecular formulaC4H9Cl
Molecular weight92.5673
Melting point (ºC)-131
Boiling point (ºC)69
Density (g/cm3)0.880
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.