GRADE & PURITY ≥97%

Synonyms

DTXSID70650839 | MFCD08059806 | CHEMBRDG-BB 4010494 | AKOS006339507 | 4-(CHLOROMETHYL)-1-(2-FLUOROPHENYL)-1H-PYRAZOLE | SCHEMBL20162771 | AS-67307 | 4-(chloromethyl)-1-(2-fluorophenyl)pyrazole

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyms

DTXSID70650839 | MFCD08059806 | CHEMBRDG-BB 4010494 | AKOS006339507 | 4-(CHLOROMETHYL)-1-(2-FLUOROPHENYL)-1H-PYRAZOLE | SCHEMBL20162771 | AS-67307 | 4-(chloromethyl)-1-(2-fluorophenyl)pyrazole

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C(=C1)N2C=C(C=N2)CCl)F
• IUPAC Name: 4-(chloromethyl)-1-(2-fluorophenyl)pyrazole
• InChIKey: NMVYSAQBXOWKGS-UHFFFAOYSA-N
• INCHI: 1S/C10H8ClFN2/c11-5-8-6-13-14(7-8)10-4-2-1-3-9(10)12/h1-4,6-7H,5H2
• Isomeric SMILES: C1=CC=C(C(=C1)N2C=C(C=N2)CCl)F
• Molecular Weight: 210.64
• Reaxy-Rn: 517203
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=517203&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Fluorobenzenes Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Azacycle - Organofluoride - Organochloride - Organohalogen compound - Hydrocarbon derivative - Organic nitrogen compound - Alkyl halide - Organonitrogen compound - Alkyl chloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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: 210.630 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 210.036 Da
• Monoisotopic Mass: 210.036 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 191.000
• 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