4-Fluorobenzaldehyde

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

What is the 4-Fluorobenzaldehyde?

The molecule 4-Fluorobenzaldehyde presents a molecular formula of C7H5FO and its IUPAC name is 4-fluorobenzaldehyde.

Benzaldehyde is an organic compound consisting of a benzene ring with a formyl group attached to it. It is a colorless liquid with a characteristic almond-like odor. Benzaldehyde is produced naturally by many species of plants and is also a component of many essential oils..

Benzaldehyde is used as a flavorant and fragrance in food and cosmetics. It is also used as a precursor to other chemicals, such as dyes, pharmaceuticals, and plastics..

The 4-fluorobenzaldehyde molecule is a variation of the benzaldehyde molecule in which one of the hydrogen atoms in the benzene ring is replaced by a fluorine atom. This fluorine atom makes the molecule more reactive than benzaldehyde, and as a result, 4-fluorobenzaldehyde is used as a starting material for the synthesis of other chemicals..

4-Fluorobenzaldehyde is a colorless liquid with a boiling point of 202°C. It is insoluble in water but soluble in organic solvents..

4-Fluorobenzaldehyde is produced by the fluorination of benzaldehyde. This reaction is typically carried out using hydrogen fluoride or chlorine trifluoride..

4-Fluorobenzaldehyde is used as a starting material for the synthesis of other chemicals, such as 4-fluorophenol and 4-fluorobenzene. It is also used as a reagent in organic synthesis..

3D structure

Cartesian coordinates

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

2D drawing

 

4-Fluorobenzaldehyde UOQXIWFBQSVDPP-UHFFFAOYSA-N chemical compound 2D structure molecule svg
4-Fluorobenzaldehyde

 

Molecule descriptors

 
IUPAC name4-fluorobenzaldehyde
InChI codeInChI=1S/C7H8FN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
InChI KeyUOQXIWFBQSVDPP-UHFFFAOYSA-N
SMILESO=Cc1ccc(F)cc1

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-fluorobenzaldehyde
Molecular formulaC7H5FO
Molecular weight124.112
Melting point (ºC)-10
Boiling point (ºC)-
Density (g/cm3)1.160
Molar refractivity31.79
LogP1.6
Topological polar surface area26.0

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.