5-Bromo-2-fluoropyrimidine - ≥98%(GC) , CAS No.62802-38-4

CAS: 62802-38-4 Cat. No.: B123109 Molecular Weight: 176.98 EC Number: 672-908-0

GRADE & PURITY ≥98%(GC)

Synonyms

5-Bromo-2-fluoropyrimidine, AldrichCPR | 2-Fluoro-5-bromopyrimidine | SCHEMBL454443 | B3685 | AB42957 | A834000 | BBL103428 | EN300-101770 | SY021620 | 5-Bromo-2-fluoropyrimidine # | 5-Bromo-2-fluoropyrimidine | 5-bromo-2-fluoro-pyrimidine | FT-0651296 |

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

5-Bromo-2-fluoropyrimidine, AldrichCPR | 2-Fluoro-5-bromopyrimidine | SCHEMBL454443 | B3685 | AB42957 | A834000 | BBL103428 | EN300-101770 | SY021620 | 5-Bromo-2-fluoropyrimidine # | 5-Bromo-2-fluoropyrimidine | 5-bromo-2-fluoro-pyrimidine | FT-0651296 |

Specifications & Purity

≥98%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(GC)

Names and Identifiers

• Pubchem Sid: 504759465
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759465
• Canonical Smiles: C1=C(C=NC(=N1)F)Br
• IUPAC Name: 5-bromo-2-fluoropyrimidine
• InChIKey: CTWZYPZCDJKBRS-UHFFFAOYSA-N
• INCHI: 1S/C4H2BrFN2/c5-3-1-7-4(6)8-2-3/h1-2H
• Isomeric SMILES: C1=C(C=NC(=N1)F)Br
• Molecular Weight: 176.98
• Reaxy-Rn: 742204
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=742204&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Halopyrimidines
          • Level6 2-halopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Halopyrimidines
• Direct Parent: 2-halopyrimidines
• Alternative Parents: Aryl fluorides Aryl bromides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-halopyrimidine - Aryl halide - Aryl fluoride - Aryl bromide - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organobromide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-halopyrimidines. These are aromatic compounds containing a pyrimidine ring substituted at the 2-position with a halogen atom.
• 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

• Solubility: Soluble in Methanol
• Melt Point(°C): 92°C
• Molecular Weight: 176.970 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 175.939 Da
• Monoisotopic Mass: 175.939 Da
• Topological Polar Surface Area: 25.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 72.400
• 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