3-Fluorophenol

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

What is the 3-Fluorophenol?

The molecule 3-Fluorophenol presents a molecular formula of C6H5FO and its IUPAC name is 3-fluorophenol.

3-Fluorophenol is a molecule with the chemical formula C6H5F. It is a white solid with a strong, unpleasant odor. It is insoluble in water but soluble in organic solvents. It is used as a precursor to pesticides and pharmaceuticals..

3-Fluorophenol is produced by the fluorination of phenol. It is a highly reactive molecule and is often used as a starting material for the synthesis of other chemicals. It is a volatile compound and can be dangerous if inhaled..

3-Fluorophenol is used as a starting material for the synthesis of pesticides and pharmaceuticals. It is also used as a solvent for paints and varnishes. It is an ingredient in some adhesives and sealants..

3-Fluorophenol is a dangerous chemical and should be handled with care. It is corrosive and can cause burns. Inhalation of the vapors can cause irritation to the respiratory tract..

3D structure

Cartesian coordinates

Geometry of 3-Fluorophenol in x, y and z coordinates (Å units) to copy/paste elsewhere. Generated with Open Babel software.

2D drawing

 

3-Fluorophenol SJTBRFHBXDZMPS-UHFFFAOYSA-N chemical compound 2D structure molecule svg
3-Fluorophenol

 

Molecule descriptors

 
IUPAC name3-fluorophenol
InChI codeInChI=1S/C6H14O/c1-3-5-6(7)4-2/h6-7H,3-5H2,1-2H3
InChI KeySJTBRFHBXDZMPS-UHFFFAOYSA-N
SMILESc1c(F)cccc1O

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 name3-fluorophenol
Molecular formulaC6H5FO
Molecular weight112.102
Melting point (ºC)13
Boiling point (ºC)178
Density (g/cm3)1.240
Molar refractivity28.42
LogP1.5
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.