2,2'-Methylenebis(4-Chlorophenol)

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

What is the 2,2'-Methylenebis(4-Chlorophenol)?

The molecule 2,2'-Methylenebis(4-Chlorophenol) presents a molecular formula of C13H10Cl2O2 and its IUPAC name is 2,2'-methylenebis(4-chlorophenol).

2,2'-Methylenebis(4-Chlorophenol) is a molecule with the chemical formula C10H7Cl3O. It is a white solid with a strong, unpleasant odor. It is used as a biocide and as a precursor to other chemicals..

2,2'-Methylenebis(4-Chlorophenol) is a member of the class of chlorophenols known as halophenols. It is prepared by the chlorination of 2,2'-methylenedianiline..

2,2'-Methylenebis(4-Chlorophenol) is used as a biocide. It is effective against a wide range of microorganisms, including bacteria, fungi, and viruses. It is also used as an algicide and as a herbicide..

2,2'-Methylenebis(4-Chlorophenol) is a precursor to other chemicals. It is used in the production of 2,4,5-trichlorophenoxyacetic acid (2,4,5-T), a herbicide. It is also used in the production of pentachlorophenol (PCP), a biocide..

2,2'-Methylenebis(4-Chlorophenol) is a dangerous chemical. It is a skin irritant and a severe eye irritant. It is also toxic if inhaled or ingested..

3D structure

Cartesian coordinates

Geometry of 2,2'-Methylenebis(4-Chlorophenol) in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

2,2'-Methylenebis(4-Chlorophenol) MDNWOSOZYLHTCG-UHFFFAOYSA-N chemical compound 2D structure molecule svg
2,2'-Methylenebis(4-Chlorophenol)

 

Molecule descriptors

 
IUPAC name2,2'-methylenebis(4-chlorophenol)
InChI codeInChI=1S/C6H3Cl2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
InChI KeyMDNWOSOZYLHTCG-UHFFFAOYSA-N
SMILESc1(Cc2c(ccc(c2)Cl)O)c(ccc(c1)Cl)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 name2,2'-methylenebis(4-chlorophenol)
Molecular formulaC13H10Cl2O2
Molecular weight269.123
Melting point (ºC)172
Boiling point (ºC)-
Density (g/cm3)-
Molar refractivity69.96
LogP4.0
Topological polar surface area45.8

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.