2-Chloro-4-fluoro-3-methylbenzonitrile - ≥98% , CAS No.796600-15-2

CAS: 796600-15-2 Cat. No.: C186666 Molecular Weight: 169.6

GRADE & PURITY ≥98%

Synonyms

Benzonitrile, 2-chloro-4-fluoro-3-methyl- | FT-0649327 | CL8160 | IOKBJSAKTZEMBR-UHFFFAOYSA-N | MFCD13193544 | 2-chloro-3-methyl-4-fluorobenzonitrile | AKOS005259165 | STL555275 | BBL101479 | DS-0753 | J-508732 | SCHEMBL220882 | Sodiumselenatedecahydrate

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

Benzonitrile, 2-chloro-4-fluoro-3-methyl- | FT-0649327 | CL8160 | IOKBJSAKTZEMBR-UHFFFAOYSA-N | MFCD13193544 | 2-chloro-3-methyl-4-fluorobenzonitrile | AKOS005259165 | STL555275 | BBL101479 | DS-0753 | J-508732 | SCHEMBL220882 | Sodiumselenatedecahydrate

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488200997
• Canonical Smiles: CC1=C(C=CC(=C1Cl)C#N)F
• IUPAC Name: 2-chloro-4-fluoro-3-methylbenzonitrile
• InChIKey: IOKBJSAKTZEMBR-UHFFFAOYSA-N
• INCHI: 1S/C8H5ClFN/c1-5-7(10)3-2-6(4-11)8(5)9/h2-3H,1H3
• Isomeric SMILES: CC1=C(C=CC(=C1Cl)C#N)F
• Molecular Weight: 169.6
• Reaxy-Rn: 11422590
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11422590&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Toluenes Fluorobenzenes Chlorobenzenes Aryl fluorides Aryl chlorides Nitriles Organofluorides Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Toluene - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Carbonitrile - Nitrile - Organohalogen compound - Organochloride - Organofluoride - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 169.580 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 169.009 Da
• Monoisotopic Mass: 169.009 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 186.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

References

1. Wei-Jia Yu, Ji Sun, Wei-Jia Zhang, Yue Chen, Jun-Ling Yang, Shu-Ping Li, Guang-Can Zhu, Yong-Ze Lu.  (2023)  The Influence of Atmospheric Pressure and Organic Loading on the Sustainability of Simultaneous Nitrification and Denitrification.  Sustainability,  15  (22): (15689).  [PMID:] [10.3390/su152215689]