3-Fluorobenzaldehyde

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

What is the 3-Fluorobenzaldehyde?

The molecule 3-Fluorobenzaldehyde presents a molecular formula of C7H5FO and its IUPAC name is 3-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 starting material for the production of a number of important chemicals, such as dyes, pharmaceuticals, and perfumes. It is also used as a flavoring agent in food and beverages..

The 3-fluorobenzaldehyde molecule is a fluorinated derivative of benzaldehyde. It is a white solid with a melting point of -41 degrees Celsius. 3-Fluorobenzaldehyde is soluble in water and is used in a variety of industrial and commercial applications..

3-Fluorobenzaldehyde is used as a starting material in the synthesis of a number of important chemicals. For example, it is used in the production of fluoroacetic acid, which is a key ingredient in many herbicides. 3-Fluorobenzaldehyde is also used in the manufacture of pharmaceuticals and in the production of perfumes..

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

3D structure

Cartesian coordinates

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

2D drawing

 

3-Fluorobenzaldehyde PIKNVEVCWAAOMJ-UHFFFAOYSA-N chemical compound 2D structure molecule svg
3-Fluorobenzaldehyde

 

Molecule descriptors

 
IUPAC name3-fluorobenzaldehyde
InChI codeInChI=1S/C7H8FN/c8-7-3-1-2-6(4-7)5-9/h1-4H,5,9H2
InChI KeyPIKNVEVCWAAOMJ-UHFFFAOYSA-N
SMILESO=Cc1cc(F)ccc1

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-fluorobenzaldehyde
Molecular formulaC7H5FO
Molecular weight124.112
Melting point (ºC)-
Boiling point (ºC)-
Density (g/cm3)1.170
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.