3-Ethylphenol

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

What is the 3-Ethylphenol?

The molecule 3-Ethylphenol presents a molecular formula of C8H10O and its IUPAC name is 3-ethylphenol.

3-Ethylphenol is a molecule with the chemical formula C8H10O. It is a white solid with a strong, unpleasant odor. It is soluble in water and insoluble in most organic solvents..

3-Ethylphenol is produced by the partial oxidation of ethylbenzene. It is used as a precursor to other chemicals, including 3-ethylcatechol and 3-ethylpyrocatechol..

3-Ethylphenol is a human health hazard. Exposure to high concentrations can cause irritation of the skin, eyes, and respiratory tract. It can also cause nausea, vomiting, and diarrhea. Prolonged exposure can damage the liver and kidneys..

3D structure

Cartesian coordinates

Geometry of 3-Ethylphenol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

3-Ethylphenol HMNKTRSOROOSPP-UHFFFAOYSA-N chemical compound 2D structure molecule svg
3-Ethylphenol

 

Molecule descriptors

 
IUPAC name3-ethylphenol
InChI codeInChI=1S/C7H4FN/c8-7-3-1-2-6(4-7)5-9/h1-4H
InChI KeyHMNKTRSOROOSPP-UHFFFAOYSA-N
SMILESc1c(O)cccc1CC

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 name3-ethylphenol
Molecular formulaC8H10O
Molecular weight122.164
Melting point (ºC)-4
Boiling point (ºC)214
Density (g/cm3)-
Molar refractivity38.24
LogP2.0
Topological polar surface area23.8

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.