O-Nitrophenol

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

What is the O-Nitrophenol?

The molecule O-Nitrophenol presents a molecular formula of C6H5NO3 and its IUPAC name is o-nitrophenol.

O-Nitrophenol is a molecule with the molecular formula C6H5NO2. It is a white solid that is soluble in water. It is a member of the class of compounds known as phenols..

Phenols are a class of compounds that contain a hydroxyl group (-OH) attached to an aromatic ring. The O-Nitrophenol molecule contains one phenolic group and one nitro group (-NO2)..

Phenols are weak acids. When they are dissolved in water, they dissociate into ions. The phenolate ion (C6H5O-) is the conjugate base of phenol..

The O-Nitrophenol molecule is used in the manufacture of dyes, pesticides, and pharmaceuticals. It is also used as a reagent in organic synthesis..

3D structure

Cartesian coordinates

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

2D drawing

 

O-Nitrophenol IQUPABOKLQSFBK-UHFFFAOYSA-N chemical compound 2D structure molecule svg
O-Nitrophenol

 

Molecule descriptors

 
IUPAC nameo-nitrophenol
InChI codeInChI=1S/C7H9N/c1-6-4-2-3-5-7(6)8/h2-5H,8H2,1H3
InChI KeyIQUPABOKLQSFBK-UHFFFAOYSA-N
SMILES[N+](=O)(c1c(O)cccc1)[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 nameo-nitrophenol
Molecular formulaC6H5NO3
Molecular weight139.109
Melting point (ºC)45
Boiling point (ºC)-
Density (g/cm3)-
Molar refractivity37.29
LogP1.8
Topological polar surface area26.0

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.