4-Hydroxybenzyl Alcohol

A summary of the most common chemical descriptors (InChI Key and SMILES codes) for 4-Hydroxybenzyl Alcohol are summarized together with 3D and 2D structures and relevant physico-chemical properties.

What is the 4-Hydroxybenzyl Alcohol?

The molecule 4-Hydroxybenzyl Alcohol presents a molecular formula of C7H8O2 and its IUPAC name is 4-hydroxybenzyl alcohol.

4-Hydroxybenzyl alcohol is a molecule with the molecular formula C6H5CH(OH)CH2OH. It is a colorless liquid with a characteristic odor. It is a member of the class of compounds known as phenols..

Phenols are a class of organic compounds that contain a hydroxyl group (-OH) attached to a benzene ring. 4-Hydroxybenzyl alcohol is a member of the subgroup of phenols known as hydroxybenzyl alcohols. These molecules have the general formula C6H5CH(OH)CH2OH..

4-Hydroxybenzyl alcohol is a versatile molecule that has a wide range of applications. It is used as a starting material for the synthesis of a variety of compounds, including pharmaceuticals, fragrances, and dyestuffs. It is also used as a solvent and a cleaning agent..

4-Hydroxybenzyl alcohol is a colorless liquid with a characteristic odor. It is a member of the class of compounds known as phenols. Phenols are a class of organic compounds that contain a hydroxyl group (-OH) attached to a benzene ring. 4-Hydroxybenzyl alcohol is a member of the subgroup of phenols known as hydroxybenzyl alcohols. These molecules have the general formula C6H5CH(OH)CH2OH..

4-Hydroxybenzyl alcohol is a versatile molecule that has a wide range of applications. It is used as a starting material for the synthesis of a variety of compounds, including pharmaceuticals, fragrances, and dyestuffs. It is also used as a solvent and a cleaning agent..

3D structure

Cartesian coordinates

Geometry of 4-Hydroxybenzyl Alcohol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

4-Hydroxybenzyl Alcohol BVJSUAQZOZWCKN-UHFFFAOYSA-N chemical compound 2D structure molecule svg
4-Hydroxybenzyl Alcohol

 

Molecule descriptors

 
IUPAC name4-hydroxybenzyl alcohol
InChI codeInChI=1S/C8H10OS/c1-9-8-4-2-7(6-10)3-5-8/h2-5,10H,6H2,1H3
InChI KeyBVJSUAQZOZWCKN-UHFFFAOYSA-N
SMILESc1(ccc(cc1)CO)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 name4-hydroxybenzyl alcohol
Molecular formulaC7H8O2
Molecular weight124.137
Melting point (ºC)112
Boiling point (ºC)-
Density (g/cm3)-
Molar refractivity34.59
LogP0.9
Topological polar surface area48.0

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.