3-Methylpyrazole - ≥98% , CAS No.1453-58-3

CAS: 1453-58-3 Cat. No.: M108005 Fórmula: C₄H₆N₂ Peso molecular: 82.1 Beilstein Registry Number: 1454 Número CE: 215-925-7

GRADE & PURITY ≥98%

Synonyms

DTXSID3073260 | MFCD08685900 | 3-Methylpyrazole, analytical reference material | BB 0253954 | CCG-266014 | 5-23-05-00004 (Beilstein Handbook Reference) | HY-66054 | 1H-Pyrazole,5-methyl- | 5-methyl-1H-pyrazole | BDBM50497139 | s5146 | Z450469310 | BCP2386

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

DTXSID3073260 | MFCD08685900 | 3-Methylpyrazole, analytical reference material | BB 0253954 | CCG-266014 | 5-23-05-00004 (Beilstein Handbook Reference) | HY-66054 | 1H-Pyrazole,5-methyl- | 5-methyl-1H-pyrazole | BDBM50497139 | s5146 | Z450469310 | BCP2386

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Argon charged,Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488182057
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488182057
• Sorrisos canónicos: CC1=CC=NN1
• IUPAC Name: 5-methyl-1H-pyrazole
• InChIKey: XKVUYEYANWFIJX-UHFFFAOYSA-N
• INCHI: 1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)
• SMILES isoméricas: CC1=CC=NN1
• WGK Alemanha: 3
• RTECS: UQ7340000
• Número UN: 2810
• Peso molecular: 82.1
• Beilstein: 1454
• Reaxy-Rn: 605628
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=605628&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Pyrazole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyrazoles. These are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
• 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

Mecanismos de ação

Propriedades químicas e físicas

• Sensibilidade: air sensitive
• Índice de refração: 1.495
• Ponto de inflamação (°F): 199.4 °F
• Ponto de inflamação (°C): 93 °C
• Ponto de ebulição (°C): 204°C
• Peso molecular: 82.100 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 82.0531 Da
• Monoisotopic Mass: 82.0531 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 44.800
• 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

Referências

1. Bin Chen, Hegang Shu, Yujun Guo, Yingjie Xu.  (2024)  CO2 capture and viscosity of metal chelate-based ionic liquids: Influence of the structure and substitution of the azole-based anion.  JOURNAL OF MOLECULAR LIQUIDS,      [PMID:] [10.1016/j.molliq.2024.126574]

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 1453-58-3, the molecular formula is C4H6N2, and the molecular weight is 82.1 g/mol. InChIKey XKVUYEYANWFIJX-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.