Atropaldehyde

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

What is the Atropaldehyde?

The molecule Atropaldehyde presents a molecular formula of C9H8O and its IUPAC name is 2-phenylprop-2-enal.

Atropaldehyde is an organic compound with the chemical formula C8H6ClNO. It is a colorless liquid with a pungent odor. It is a member of the class of compounds known as aldehydes..

Atropaldehyde is produced by the action of enzymes on certain amino acids. It is a natural product of many plants and animals. It is also a product of the breakdown of certain chemicals in the environment..

Atropaldehyde is used as a starting material in the manufacture of dyes, drugs, and other chemicals. It is also used as a fumigant and as a insecticide..

Atropaldehyde is a highly toxic compound. Exposure to high concentrations of atropaldehyde can cause irritation of the eyes, nose, and throat. In severe cases, it can cause respiratory distress and death..

3D structure

Cartesian coordinates

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

2D drawing

 

Atropaldehyde ZFBRJUBOJXNIQM-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Atropaldehyde

 

Molecule descriptors

 
IUPAC name2-phenylprop-2-enal
InChI codeInChI=1S/C9H8O/c1-8(7-10)9-5-3-2-4-6-9/h2-7H,1H2
InChI KeyZFBRJUBOJXNIQM-UHFFFAOYSA-N
SMILESC=C(C=O)c1ccccc1

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.

  • .alpha.-Phenylacrolein
  • 2-PHENYLACROLEIN
  • 2-Phenylpropenal
  • 2-phenyl-acrylaldehyde
  • 2-phenylprop-2-enal
  • 4432-63-7
  • Atropaldehyde
  • Benzeneacetaldehyde, .alpha.-methylene-
  • Q27149632

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • AKOS006324983
  • DTXSID40964238
  • CHEBI:80590
  • SCHEMBL58595

Physico-Chemical properties

IUPAC name2-phenylprop-2-enal
Molecular formulaC9H8O
Molecular weight132.159
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity41.54
LogP1.9
Topological polar surface area17.1

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.