P-Aminophenol

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

What is the P-Aminophenol?

The molecule P-Aminophenol presents a molecular formula of C6H7NO and its IUPAC name is p-aminophenol.

P-Aminophenol (PAP) is an organic compound with the formula C6H5NH2. It is a white solid that is soluble in water and polar organic solvents. PAP is a precursor to many other chemicals, including pharmaceuticals, dyes, and pigments..

PAP is produced commercially by the catalytic reduction of nitrobenzene. It is also a byproduct of the production of phenol from benzene. PAP can be prepared by the reduction of chloroacetophenone with zinc dust in acetic acid..

PAP is used as a starting material for the synthesis of azo dyes, pigments, and pharmaceuticals. It is also used as a photographic developer and as a corrosion inhibitor..

PAP is a human carcinogen. It is also toxic to animals and should be handled with care..

3D structure

Cartesian coordinates

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

2D drawing

 

P-Aminophenol PLIKAWJENQZMHA-UHFFFAOYSA-N chemical compound 2D structure molecule svg
P-Aminophenol

 

Molecule descriptors

 
IUPAC namep-aminophenol
InChI codeInChI=1S/C9H11Br/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3
InChI KeyPLIKAWJENQZMHA-UHFFFAOYSA-N
SMILESc1(N)ccc(cc1)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 namep-aminophenol
Molecular formulaC6H7NO
Molecular weight109.126
Melting point (ºC)189
Boiling point (ºC)-
Density (g/cm3)-
Molar refractivity32.87
LogP1.6
Topological polar surface area-

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.