M-Trifluoromethylphenol

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

What is the M-Trifluoromethylphenol?

The molecule M-Trifluoromethylphenol presents a molecular formula of C7H5F3O and its IUPAC name is m-trifluoromethylphenol.

M-trifluoromethylphenol (M-TFP) is a molecule with the chemical formula C8H5F3O. It is a white solid that is insoluble in water..

M-TFP is used as a starting material for the production of trifluoromethylated aromatic compounds. These compounds are used as pharmaceuticals, agrochemicals, and dyes..

M-TFP is produced by the trifluoromethylation of phenol. The reaction is typically carried out using N-trifluoromethanesulfonyl imide (TFSI) as the trifluoromethylating agent..

M-TFP is a volatile compound. It has a boiling point of 158°C and a melting point of -20°C. The molecule is planar and has a molecular weight of 187.15 g/mol..

M-TFP lies as a hazardous substance in the United States. It is a skin and eye irritant. Inhalation of the compound can cause respiratory tract irritation..

3D structure

Cartesian coordinates

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

2D drawing

 

M-Trifluoromethylphenol UGEJOEBBMPOJMT-UHFFFAOYSA-N chemical compound 2D structure molecule svg
M-Trifluoromethylphenol

 

Molecule descriptors

 
IUPAC namem-trifluoromethylphenol
InChI codeInChI=1S/C10H20O/c1-7(2)9-5-4-8(3)6-10(9)11/h7-11H,4-6H2,1-3H3
InChI KeyUGEJOEBBMPOJMT-UHFFFAOYSA-N
SMILESC(c1cc(O)ccc1)(F)(F)F

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 namem-trifluoromethylphenol
Molecular formulaC7H5F3O
Molecular weight162.109
Melting point (ºC)-2
Boiling point (ºC)179
Density (g/cm3)1.330
Molar refractivity33.47
LogP2.4
Topological polar surface area20.2

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.