2,2,2-Tribromoethanol

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

What is the 2,2,2-Tribromoethanol?

The molecule 2,2,2-Tribromoethanol presents a molecular formula of C2H3Br3O and its IUPAC name is 2,2,2-tribromoethanol.

2,2,2-Tribromoethanol is a molecule composed of two bromine atoms and one ethyl group. It is a clear, colorless liquid with a boiling point of 107.6°C and a melting point of −59.6°C. It is insoluble in water but miscible with most organic solvents..

2,2,2-Tribromoethanol has a wide variety of applications. It is used as a fumigant, insecticide, herbicide, and algicide. It is also used as a sedative, anesthetic, and anticonvulsant in humans and animals. In industry, it is used as a fire retardant, a polymerization inhibitor, and a solvent..

2,2,2-Tribromoethanol is a potent central nervous system depressant. At high doses, it can cause death. Symptoms of acute intoxication include dizziness, headache, nausea, vomiting, slurred speech, loss of coordination, and drowsiness. High doses can also cause seizures, coma, and respiratory depression..

3D structure

Cartesian coordinates

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

2D drawing

 

2,2,2-Tribromoethanol YFDSDPIBEUFTMI-UHFFFAOYSA-N chemical compound 2D structure molecule svg
2,2,2-Tribromoethanol

 

Molecule descriptors

 
IUPAC name2,2,2-tribromoethanol
InChI codeInChI=1S/C8H18O/c1-6-8(5,9)7(2,3)4/h9H,6H2,1-5H3
InChI KeyYFDSDPIBEUFTMI-UHFFFAOYSA-N
SMILESC(Br)(Br)(Br)CO

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 name2,2,2-tribromoethanol
Molecular formulaC2H3Br3O
Molecular weight282.757
Melting point (ºC)80
Boiling point (ºC)-
Density (g/cm3)-
Molar refractivity36.54
LogP1.8
Topological polar surface area20.2

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.