M-Phenoxybenzyl Alcohol

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

What is the M-Phenoxybenzyl Alcohol?

The molecule M-Phenoxybenzyl Alcohol presents a molecular formula of C13H12O2 and its IUPAC name is m-phenoxybenzyl alcohol.

M-Phenoxybenzyl alcohol is a molecule with the chemical formula C8H9NO. It is a white solid with a melting point of 45-46 °C. It is soluble in water, ethanol, and chloroform..

M-Phenoxybenzyl alcohol is used as a solvent and as a reactant in the synthesis of organic compounds. It is also used in the manufacture of dyes, inks, and perfumes..

M-Phenoxybenzyl alcohol is a member of the class of phenols known as substituted phenols. It is a aromatic alcohol with a phenyl group substituted with an oxybenzyl group..

The molecule has two chiral centers, but is usually sold as a racemic mixture. The enantiomers have different chemical and physical properties..

The molecule is planar and has a dipole moment..

3D structure

Cartesian coordinates

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

2D drawing

 

M-Phenoxybenzyl Alcohol KGANAERDZBAECK-UHFFFAOYSA-N chemical compound 2D structure molecule svg
M-Phenoxybenzyl Alcohol

 

Molecule descriptors

 
IUPAC namem-phenoxybenzyl alcohol
InChI codeInChI=1S/C8H7NO/c1-7-3-2-4-8(5-7)9-6-10/h2-5H,1H3
InChI KeyKGANAERDZBAECK-UHFFFAOYSA-N
SMILESO(c1cc(CO)ccc1)c1ccccc1

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-phenoxybenzyl alcohol
Molecular formulaC13H12O2
Molecular weight200.233
Melting point (ºC)-
Boiling point (ºC)-
Density (g/cm3)1.150
Molar refractivity59.09
LogP3.0
Topological polar surface area29.4

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.