GRADE & PURITY ≥97%

Synonyms

STL584007 | 1346555-56-3 | EN300-6494739 | 4-bromo-3-fluoro-1H-pyrazole | AS-52600 | 4-BROMO-3-FLUORO-2H-PYRAZOLE | 4-Bromo-3-fluoropyrazole | AKOS024052975 | SY100247 | SCHEMBL20637735 | P15391 | AKOS024052977 | WDC55556 | 4-bromo-5-fluoro-1H-pyrazole |

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

STL584007 | 1346555-56-3 | EN300-6494739 | 4-bromo-3-fluoro-1H-pyrazole | AS-52600 | 4-BROMO-3-FLUORO-2H-PYRAZOLE | 4-Bromo-3-fluoropyrazole | AKOS024052975 | SY100247 | SCHEMBL20637735 | P15391 | AKOS024052977 | WDC55556 | 4-bromo-5-fluoro-1H-pyrazole |

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504772449
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772449
• Canonical Smiles: C1=NNC(=C1Br)F
• IUPAC Name: 4-bromo-5-fluoro-1H-pyrazole
• InChIKey: DSMSQFNGAMOGCW-UHFFFAOYSA-N
• INCHI: 1S/C3H2BrFN2/c4-2-1-6-7-3(2)5/h1H,(H,6,7)
• Isomeric SMILES: C1=NNC(=C1Br)F
• Molecular Weight: 164.964
• Reaxy-Rn: 42526879
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=42526879&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organohalogen compounds
    • Class Aryl halides
      • Subclass Aryl fluorides

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl fluorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl fluorides
• Alternative Parents: Aryl bromides Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl fluoride - Aryl bromide - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organobromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl fluorides. These are organic compounds containing the acyl fluoride functional 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: 164.960 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 163.939 Da
• Monoisotopic Mass: 163.939 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 70.000
• 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