3-Methyl-5-pyrazolone - ≥98% , CAS No.108-26-9

CAS: 108-26-9 Cat. No.: M121614 Fórmula: C₄H₆N₂O Peso molecular: 98.1 Beilstein Registry Number: 24(2)8 Número CE: 203-565-3

GRADE & PURITY ≥98%

Synonyms

5-Methyl-2,4-dihydro-3H-pyrazol-3-one | 5-Methyl-2,4-dihydro-pyrazol-3-one | 5-methyl-2,4-dihydropyrazol-3-one | 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl- | 3Me5Oxopyrazol | 3-Methyl-2-pyrazolin-5-one | 3-methyl-4,5-dihydro-1H-pyrazol-5-one | BB 0242292 | E

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

5-Methyl-2,4-dihydro-3H-pyrazol-3-one | 5-Methyl-2,4-dihydro-pyrazol-3-one | 5-methyl-2,4-dihydropyrazol-3-one | 3H-Pyrazol-3-one, 2,4-dihydro-5-methyl- | 3Me5Oxopyrazol | 3-Methyl-2-pyrazolin-5-one | 3-methyl-4,5-dihydro-1H-pyrazol-5-one | BB 0242292 | E

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

Pubchem Sid

504751508

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751508

Sorrisos canónicos

CC1=NNC(=O)C1

IUPAC Name

3-methyl-1,4-dihydropyrazol-5-one

InChIKey

NHLAPJMCARJFOG-UHFFFAOYSA-N

INCHI

1S/C4H6N2O/c1-3-2-4(7)6-5-3/h2H2,1H3,(H,6,7)

SMILES isoméricas

CC1=NNC(=O)C1

WGK Alemanha

3

RTECS

UQ9451500

Peso molecular

98.1

Beilstein

24(2)8

Reaxy-Rn

606503

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606503&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azolines
      • Subclass Pyrazolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azolines
• Subclass: Pyrazolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolones
• Alternative Parents: Carboxylic acids and derivatives Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic heteromonocyclic compounds
• Substituents: Pyrazolinone - Azacycle - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aliphatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as pyrazolones. These are compounds containing a pyrazole ring which bears a ketone.
• 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

Propriedades químicas e físicas

• Ponto de fusão (°C): 222°C
• Peso molecular: 98.100 g/mol
• XLogP3: -0.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 98.048 Da
• Monoisotopic Mass: 98.048 Da
• Topological Polar Surface Area: 41.500 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 128.000
• 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

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.

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 108-26-9, the molecular formula is C4H6N2O, and the molecular weight is 98.1 g/mol. InChIKey NHLAPJMCARJFOG-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.