1-Chloronaphthalene

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

What is the 1-Chloronaphthalene?

The molecule 1-Chloronaphthalene presents a molecular formula of C10H7Cl and its IUPAC name is 1-chloronaphthalene.

1-Chloronaphthalene is a molecule consisting of a chloro group attached to a naphthalene ring. It is a white solid with a strong, unpleasant odor. It is used as a starting material for the production of dyes, plastics, and pesticides..

1-Chloronaphthalene is produced by the chlorination of naphthalene. The reaction is typically carried out in the presence of a Lewis acid catalyst, such as boron trifluoride..

1-Chloronaphthalene is a versatile starting material for the synthesis of a variety of organic compounds. For example, it can be converted into 2-chloronaphthalene, a precursor to the dye known as "China blue". It can also be used to prepare the pesticide chlorpyrifos..

1-Chloronaphthalene is a dangerous substance and should be handled with care. Exposure to high concentrations can cause nausea, vomiting, and diarrhea. In severe cases, it can lead to liver damage and death..

3D structure

Cartesian coordinates

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

2D drawing

 

1-Chloronaphthalene JTPNRXUCIXHOKM-UHFFFAOYSA-N chemical compound 2D structure molecule svg
1-Chloronaphthalene

 

Molecule descriptors

 
IUPAC name1-chloronaphthalene
InChI codeInChI=1S/C10H7Cl/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
InChI KeyJTPNRXUCIXHOKM-UHFFFAOYSA-N
SMILESc12c(Cl)cccc1cccc2

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-chloronaphthalene
Molecular formulaC10H7Cl
Molecular weight162.616
Melting point (ºC)-20
Boiling point (ºC)-
Density (g/cm3)1.190
Molar refractivity48.96
LogP3.5
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.