4-Bromo-3,5-dimethylpyrazole - ≥99% , CAS No.3398-16-1

CAS: 3398-16-1 Cat. No.: B133385 Formula: C₅H₇BrN₂ Molecular Weight: 175.03 Beilstein Registry Number: 23(5)5,154 EC Number: 222-263-2

GRADE & PURITY ≥99%

Synonyms

4-bromanyl-3,5-dimethyl-1~{H}-pyrazole | 4-Bromo-3,5-dimethylpyrazole, 99% | EINECS 222-263-2 | NSC 50564 | AM20090519 | NCGC00330699-01 | 4-Bromo-3,5-dimethylpyrazole | 4-Bromo-3,5-dimethyl-pyrazole | 4-Bromo-3,5-dimethyl-1H-pyrazole | STK260857 | 4-Brom

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

4-bromanyl-3,5-dimethyl-1~{H}-pyrazole | 4-Bromo-3,5-dimethylpyrazole, 99% | EINECS 222-263-2 | NSC 50564 | AM20090519 | NCGC00330699-01 | 4-Bromo-3,5-dimethylpyrazole | 4-Bromo-3,5-dimethyl-pyrazole | 4-Bromo-3,5-dimethyl-1H-pyrazole | STK260857 | 4-Brom

Specifications & Purity

≥99%

Storage

Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488185347
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488185347
• Canonical Smiles: CC1=C(C(=NN1)C)Br
• IUPAC Name: 4-bromo-3,5-dimethyl-1H-pyrazole
• InChIKey: RISOHYOEPYWKOB-UHFFFAOYSA-N
• INCHI: 1S/C5H7BrN2/c1-3-5(6)4(2)8-7-3/h1-2H3,(H,7,8)
• Isomeric SMILES: CC1=C(C(=NN1)C)Br
• WGK Germany: 3
• RTECS: UQ6210000
• Molecular Weight: 175.03
• Beilstein: 23(5)5,154
• Reaxy-Rn: 108534
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=108534&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

• Solubility: Soluble in Methanol
• Melt Point(°C): 123 °C
• Molecular Weight: 175.030 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 173.979 Da
• Monoisotopic Mass: 173.979 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 86.500
• 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