Methyl 4-Chloroacetoacetate

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

What is the Methyl 4-Chloroacetoacetate?

The molecule Methyl 4-Chloroacetoacetate presents a molecular formula of C5H7ClO3 and its IUPAC name is methyl 4-chloroacetoacetate.

Methyl 4-chloroacetoacetate is a molecule with the chemical formula C5H6ClNO2. It is a white solid that is soluble in water. It is used as a reagent in the synthesis of various organic compounds..

3D structure

Cartesian coordinates

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

2D drawing

 

Methyl 4-Chloroacetoacetate HFLMYYLFSNEOOT-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Methyl 4-Chloroacetoacetate

 

Molecule descriptors

 
IUPAC namemethyl 4-chloroacetoacetate
InChI codeInChI=1S/C5H8O3/c1-4(6)3-5(7)8-2/h3H2,1-2H3
InChI KeyHFLMYYLFSNEOOT-UHFFFAOYSA-N
SMILESC(C(=O)OC)C(=O)CCl

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 namemethyl 4-chloroacetoacetate
Molecular formulaC5H7ClO3
Molecular weight150.56
Melting point (ºC)-
Boiling point (ºC)-
Density (g/cm3)1.310
Molar refractivity32.43
LogP0.4
Topological polar surface area43.4

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.