O-Bromobenzaldehyde

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

What is the O-Bromobenzaldehyde?

The molecule O-Bromobenzaldehyde presents a molecular formula of C7H5BrO and its IUPAC name is o-bromobenzaldehyde.

O-Bromobenzaldehyde is a molecule with the chemical formula C6H5BrCHO. It is a white solid that is soluble in water and organic solvents. It has a strong floral odor..

The molecule is formed by the replacement of the hydrogen atom in the benzaldehyde molecule with a bromine atom. The resulting molecule is more reactive than benzaldehyde and is used as a starting material for the synthesis of other organic compounds..

O-Bromobenzaldehyde is produced by the bromination of benzaldehyde. The reaction is carried out using bromine water and a catalytic amount of sulfuric acid..

The molecule is used as a starting material for the synthesis of other organic compounds, such as dyes, pharmaceuticals, and fragrances..

3D structure

Cartesian coordinates

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

2D drawing

 

O-Bromobenzaldehyde NDOPHXWIAZIXPR-UHFFFAOYSA-N chemical compound 2D structure molecule svg
O-Bromobenzaldehyde

 

Molecule descriptors

 
IUPAC nameo-bromobenzaldehyde
InChI codeInChI=1S/C7H6ClNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
InChI KeyNDOPHXWIAZIXPR-UHFFFAOYSA-N
SMILESc1(c(Br)cccc1)C=O

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 nameo-bromobenzaldehyde
Molecular formulaC7H5BrO
Molecular weight185.018
Melting point (ºC)22
Boiling point (ºC)230
Density (g/cm3)1.585
Molar refractivity39.53
LogP2.3
Topological polar surface area43.1

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.