4-Nitrobenzyl Alcohol

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

What is the 4-Nitrobenzyl Alcohol?

The molecule 4-Nitrobenzyl Alcohol presents a molecular formula of C7H7NO3 and its IUPAC name is 4-nitrobenzyl alcohol.

4-Nitrobenzyl alcohol is a molecule with the chemical formula C6H5NO2. It is a clear, colorless liquid with a characteristic aroma. It is insoluble in water, but miscible with organic solvents. It is a common reagent in organic synthesis and has a wide range of applications..

4-Nitrobenzyl alcohol is produced by the nitration of benzyl alcohol. The reaction is typically carried out in the presence of an acid catalyst, such as sulfuric acid or nitric acid. The product is a mixture of isomers, which can be separated by distillation..

4-Nitrobenzyl alcohol is a versatile reagent in organic synthesis. It is used in the synthesis of a wide range of compounds, including pharmaceuticals, dyes, and fragrances. It can also be used as a polymerization inhibitor..

4-Nitrobenzyl alcohol is a hazardous substance. It is corrosive and can cause burns. Ingestion can lead to gastrointestinal irritation and ulceration. Inhalation can cause respiratory tract irritation. Prolonged exposure can cause liver and kidney damage..

3D structure

Cartesian coordinates

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

2D drawing

 

4-Nitrobenzyl Alcohol JKTYGPATCNUWKN-UHFFFAOYSA-N chemical compound 2D structure molecule svg
4-Nitrobenzyl Alcohol

 

Molecule descriptors

 
IUPAC name4-nitrobenzyl alcohol
InChI codeInChI=1S/C10H13ClO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
InChI KeyJKTYGPATCNUWKN-UHFFFAOYSA-N
SMILES[N+](=O)(c1ccc(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-nitrobenzyl alcohol
Molecular formulaC7H7NO3
Molecular weight153.135
Melting point (ºC)94
Boiling point (ºC)-
Density (g/cm3)-
Molar refractivity41.39
LogP1.6
Topological polar surface area9.2

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.