3-Bromopyrazole - ≥97% , CAS No.14521-80-3

CAS: 14521-80-3 Cat. No.: B132639 Formula: C₃H₃BrN₂ Molecular Weight: 146.97 EC Number: 687-430-8

GRADE & PURITY ≥97%

Synonyms

3-Bromopyrazole | 3-Bromo-pyrazole | AM20080342 | STL412459 | 5-bromopyrazole | A910465 | 3-BROMO-2H-PYRAZOLE | BP-21207 | FT-0646915 | 5-Bromo-1H-pyrazole | 1H-Pyrazole, 3-bromo- | AKOS002658320 | 3-bromo-1H-pyrazole | AC-907/30002001 | AKOS005068311 | W

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

3-Bromopyrazole | 3-Bromo-pyrazole | AM20080342 | STL412459 | 5-bromopyrazole | A910465 | 3-BROMO-2H-PYRAZOLE | BP-21207 | FT-0646915 | 5-Bromo-1H-pyrazole | 1H-Pyrazole, 3-bromo- | AKOS002658320 | 3-bromo-1H-pyrazole | AC-907/30002001 | AKOS005068311 | W

Specifications & Purity

≥97%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504760409
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760409
• Canonical Smiles: C1=C(NN=C1)Br
• IUPAC Name: 5-bromo-1H-pyrazole
• InChIKey: XHZWFUVEKDDQPF-UHFFFAOYSA-N
• INCHI: 1S/C3H3BrN2/c4-3-1-2-5-6-3/h1-2H,(H,5,6)
• Isomeric SMILES: C1=C(NN=C1)Br
• WGK Germany: 1
• Molecular Weight: 146.97
• Reaxy-Rn: 4954143
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4954143&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organohalogen compounds
• Class: Aryl halides
• Subclass: Aryl bromides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aryl bromides
• Alternative Parents: Pyrazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl bromide - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aryl bromides. These are organic compounds containing the acyl bromide 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

• Melt Point(°C): 60-65°C
• Molecular Weight: 146.970 g/mol
• XLogP3: 1.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 145.948 Da
• Monoisotopic Mass: 145.948 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 48.100
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 14521-80-3, the molecular formula is C3H3BrN2, and the molecular weight is 146.97 g/mol. InChIKey XHZWFUVEKDDQPF-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.