2-Aminobenzaldehyde

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

What is the 2-Aminobenzaldehyde?

The molecule 2-Aminobenzaldehyde presents a molecular formula of C7H7NO and its IUPAC name is 2-aminobenzaldehyde.

2-Aminobenzaldehyde is an organic compound with the formula C6H5CHO2. It is a white solid that is soluble in water and polar organic solvents. It has a strong almond-like odor..

2-Aminobenzaldehyde is used as a flavoring agent and as a precursor to other chemicals. It is a common starting material for the synthesis of heterocycles and pharmaceuticals..

2-Aminobenzaldehyde is produced by the oxidation of aniline with nitric acid..

The structure of 2-aminobenzaldehyde consists of a benzene ring with a formyl group attached to the 2-position. The molecule is planar and has one chiral center at the 2-position..

The compound is used as a precursor to other chemicals. It is a common starting material for the synthesis of heterocycles and pharmaceuticals..

3D structure

Cartesian coordinates

Geometry of 2-Aminobenzaldehyde in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

2-Aminobenzaldehyde FXWFZIRWWNPPOV-UHFFFAOYSA-N chemical compound 2D structure molecule svg
2-Aminobenzaldehyde

 

Molecule descriptors

 
IUPAC name2-aminobenzaldehyde
InChI codeInChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3
InChI KeyFXWFZIRWWNPPOV-UHFFFAOYSA-N
SMILESc1(c(N)cccc1)C=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 name2-aminobenzaldehyde
Molecular formulaC7H7NO
Molecular weight121.137
Melting point (ºC)38
Boiling point (ºC)-
Density (g/cm3)-
Molar refractivity36.23
LogP1.7
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.