Boscalid

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

What is the Boscalid?

The molecule Boscalid presents a molecular formula of C18H12Cl2N2O and its IUPAC name is 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide.

Boscalid is a fungicide that is used to control a wide range of plant diseases, including those caused by fungi, oomycetes, and bacteria. It is a white to off-white, crystalline solid with a molecular weight of 290.27 g/mol..

Boscalid is classified as a succinate dehydrogenase inhibitor, which means it interferes with the energy production processes of fungi. It is effective at low concentrations and has a relatively low toxicity to mammals, birds, and aquatic organisms..

Boscalid is used to control diseases on a wide range of crops, including cereals, fruits, vegetables, and ornamental plants. It is also used to control turf diseases in golf courses and other grassy areas..

Boscalid is applied as a spray or dust to the surface of plants. It is absorbed through the leaves and transported to the roots, where it provides systemic protection against diseases. Boscalid is most effective when applied preventively, before the onset of disease..

Boscalid is classified as a hazardous substance and should be handled with caution. It is toxic to aquatic life and may have long-term adverse effects on the environment. It is important to follow label instructions and precautions when using boscalid to ensure safe and effective use..

Summary

From all the above, this molecule is a fungicide that is used to control a wide range of plant diseases. It is effective at low concentrations and has a relatively low toxicity to mammals and birds, but it is toxic to aquatic life and may have long-term adverse effects on the environment. It is important to follow label instructions and precautions when using boscalid to ensure safe and effective use..

3D structure

Cartesian coordinates

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

2D drawing

 

Boscalid WYEMLYFITZORAB-UHFFFAOYSA-N chemical compound 2D structure molecule svg
Boscalid

 

Molecule descriptors

 
IUPAC name2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
InChI codeInChI=1S/C18H12Cl2N2O/c19-13-9-7-12(8-10-13)14-4-1-2-6-16(14)22-18(23)15-5-3-11-21-17(15)20/h1-11H,(H,22,23)
InChI KeyWYEMLYFITZORAB-UHFFFAOYSA-N
SMILESO=C(Nc1ccccc1-c1ccc(Cl)cc1)c1cccnc1Cl

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.

  • 188425-85-6
  • 2-CHLORO-N-(4'-CHLORO(1,1'-BIPHENYL)-2-YL)-3-PYRIDINECARBOXAMIDE
  • 2-Chloro-N-(4'-chloro-2-biphenylyl)nicotinamide
  • 2-Chloro-N-(4'-chloro-[1,1'-biphenyl]-2-yl)nicotinamide
  • 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)-3-pyridinecarboxamide
  • 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)pyridine-3-carboxamide
  • 2-chloro-N-(4'-chlorobiphenyl-2-yl)nicotinamide
  • 2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
  • 3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro(1,1'-biphenyl)-2-yl)-
  • 3-Pyridinecarboxamide, 2-chloro-N-(4'-chloro[1,1'-biphenyl]-2-yl)-
  • 32MS8ZRD1V
  • 425B856
  • A813228
  • AMY22452
  • Anilide
  • B4038
  • BAS 510 F
  • BAS 510F
  • Bas 510
  • Bas-510
  • Boscalid
  • C18547
  • CS-0078856
  • Cantus
  • DB12792
  • DS-9792
  • DSSTox_CID_14392
  • DSSTox_GSID_34392
  • DSSTox_RID_79152
  • Emerald
  • Endura
  • FT-0658358
  • HSDB 7499
  • J-012142
  • J-519930
  • LS41255
  • MFCD06795150
  • NCGC00163735-01
  • NCGC00163735-02
  • NCGC00163735-03
  • NCGC00163735-04
  • NCGC00163735-05
  • Nicobifen
  • Q894358

Reference codes for other databases

There exist several different chemical codes commonly used in orded to identify molecules:
  • ZINC3612929
  • CAS-188425-85-6
  • UNII-32MS8ZRD1V
  • AKOS015895938
  • DTXSID6034392
  • CHEMBL1076544
  • CHEBI:81822
  • Tox21_400045
  • SCHEMBL18517

Physico-Chemical properties

IUPAC name2-chloro-N-[2-(4-chlorophenyl)phenyl]pyridine-3-carboxamide
Molecular formulaC18H12Cl2N2O
Molecular weight343.207
Melting point (ºC)
Boiling point (ºC)
Density (g/cm3)
Molar refractivity93.91
LogP5.4
Topological polar surface area42.0

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.