P-Bromotoluene

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

What is the P-Bromotoluene?

The molecule P-Bromotoluene presents a molecular formula of C7H7Br and its IUPAC name is p-bromotoluene.

P-Bromotoluene is an organic compound with the chemical formula C6H5BrC7H6. It is a colourless liquid with a pungent odour. It is a volatile organic compound (VOC) and lies as a hazardous air pollutant by the US Environmental Protection Agency (EPA)..

P-Bromotoluene is used as a starting material in the manufacture of a range of chemicals, including dyes, pharmaceuticals and perfumes. It is also used as a solvent and as a fumigant..

P-Bromotoluene is a human health hazard. It is a central nervous system depressant and can cause dizziness, headache, nausea and vomiting. It is also a skin and eye irritant..

P-Bromotoluene lies as a Group 3 carcinogen by the International Agency for Research on Cancer (IARC). This means that it is not classifiable as to its carcinogenicity to humans..

P-Bromotoluene is on the US EPA's Hazardous Waste list. It is also listed as a VOC in the US Clean Air Act Amendments of 1990..

P-Bromotoluene is a member of the class of bromotoluenes that is toluene substituted by a bromomethyl group at position 3. It has a role as a human xenobiotic metabolite. It is a member of bromotoluenes and a substituted toluene..

3D structure

Cartesian coordinates

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

2D drawing

 

P-Bromotoluene ZBTMRBYMKUEVEU-UHFFFAOYSA-N chemical compound 2D structure molecule svg
P-Bromotoluene

 

Molecule descriptors

 
IUPAC namep-bromotoluene
InChI codeInChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
InChI KeyZBTMRBYMKUEVEU-UHFFFAOYSA-N
SMILESc1(Br)ccc(cc1)C

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 namep-bromotoluene
Molecular formulaC7H7Br
Molecular weight171.034
Melting point (ºC)25
Boiling point (ºC)184
Density (g/cm3)1.340
Molar refractivity39.11
LogP2.8
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.