4-Chlorophenyl Acetate

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

What is the 4-Chlorophenyl Acetate?

The molecule 4-Chlorophenyl Acetate presents a molecular formula of C8H7ClO2 and its IUPAC name is 4-chlorophenyl acetate.

4-Chlorophenyl acetate is a molecule with the molecular formula C8H7ClO2. It is a white solid with a melting point of 45 °C and a boiling point of 195 °C. It is soluble in water and is used as a herbicide..

3D structure

Cartesian coordinates

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

2D drawing

 

4-Chlorophenyl Acetate KEUPLGRNURQXAR-UHFFFAOYSA-N chemical compound 2D structure molecule svg
4-Chlorophenyl Acetate

 

Molecule descriptors

 
IUPAC name4-chlorophenyl acetate
InChI codeInChI=1S/C9H11NO2/c1-10(2)8-5-3-7(4-6-8)9(11)12/h3-6H,1-2H3,(H,11,12)
InChI KeyKEUPLGRNURQXAR-UHFFFAOYSA-N
SMILESC(=O)(Oc1ccc(Cl)cc1)C

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-chlorophenyl acetate
Molecular formulaC8H7ClO2
Molecular weight170.593
Melting point (ºC)9
Boiling point (ºC)-
Density (g/cm3)-
Molar refractivity42.95
LogP2.3
Topological polar surface area40.5

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.