Bromobenzene

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

What is the Bromobenzene?

The molecule Bromobenzene presents a molecular formula of C6H5Br and its IUPAC name is bromobenzene.

Bromobenzene is a molecule with the chemical formula C6H5Br. It is a colourless liquid that is insoluble in water, but soluble in organic solvents. Bromobenzene is used as a starting material in the manufacture of dyes, pharmaceuticals and other organic compounds..

Bromobenzene is produced by the bromination of benzene. Benzene is first treated with bromine to give bromobenzene and hydrogen bromide. The bromobenzene is then separated from the hydrogen bromide and purified..

Bromobenzene is a dangerous chemical and must be handled with care. It is highly flammable and can be explosive if exposed to heat or sparks. Bromobenzene is also poisonous if swallowed or inhaled..

3D structure

Cartesian coordinates

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

2D drawing

 

Bromobenzene QARVLSVVCXYDNA-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Bromobenzene

 

Molecule descriptors

 
IUPAC namebromobenzene
InChI codeInChI=1S/C8H18O/c1-3-5-7-9-8-6-4-2/h3-8H2,1-2H3
InChI KeyQARVLSVVCXYDNA-UHFFFAOYSA-N
SMILESBrc1ccccc1

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 namebromobenzene
Molecular formulaC6H5Br
Molecular weight157.008
Melting point (ºC)-31
Boiling point (ºC)156
Density (g/cm3)1.495
Molar refractivity34.14
LogP2.4
Topological polar surface area9.2

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.