3-Chloro-1-Propanol

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

What is the 3-Chloro-1-Propanol?

The molecule 3-Chloro-1-Propanol presents a molecular formula of C3H7ClO and its IUPAC name is 3-chloro-1-propanol.

3-Chloro-1-Propanol is a molecule with the chemical formula C3H7ClO. It is a clear, colorless liquid with a characteristic odor. It is miscible with water and has a boiling point of 97.3°C..

3-Chloro-1-propanol is used as a solvent and as an intermediate in the production of other chemicals. It is also used as a disinfectant, antifungal agent, and herbicide..

The health hazards of 3-chloro-1-propanol depend on the route of exposure and the amount of exposure. Inhalation of high concentrations of the vapor can cause irritation of the nose and throat. Prolonged or repeated exposure can cause liver and kidney damage. Skin contact can cause irritation and burns. Eye contact can cause irritation and burns..

3D structure

Cartesian coordinates

Geometry of 3-Chloro-1-Propanol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

3-Chloro-1-Propanol LAMUXTNQCICZQX-UHFFFAOYSA-N chemical compound 2D structure molecule svg
3-Chloro-1-Propanol

 

Molecule descriptors

 
IUPAC name3-chloro-1-propanol
InChI codeInChI=1S/C12H9Cl/c13-12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
InChI KeyLAMUXTNQCICZQX-UHFFFAOYSA-N
SMILESClCCCO

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 name3-chloro-1-propanol
Molecular formulaC3H7ClO
Molecular weight94.5401
Melting point (ºC)-
Boiling point (ºC)161
Density (g/cm3)1.130
Molar refractivity22.49
LogP0.6
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.