4-Ethynyl-1-methyl-1H-pyrazole - ≥98% , CAS No.39806-89-8

CAS: 39806-89-8 Cat. No.: E170134 Summenformel: C₆H₆N₂ Molekulargewicht: 106.13 EG-Nummer: 800-860-4

GRADE & PURITY ≥98%

Synonyms

4-ethynyl-1-methylpyrazole | EN300-100845 | 4-ethynyl-1-methyl-1-H-pyrazole | 4-Ethynyl-1-methyl-1H-pyrazole | AMY16820 | SY133296 | A855389 | MFCD17281917 | AS-38217 | F2147-6870 | 1H-Pyrazole, 4-ethynyl-1-methyl- | AKOS012332374 | DTXSID20679777 | SB105

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonyme

4-ethynyl-1-methylpyrazole | EN300-100845 | 4-ethynyl-1-methyl-1-H-pyrazole | 4-Ethynyl-1-methyl-1H-pyrazole | AMY16820 | SY133296 | A855389 | MFCD17281917 | AS-38217 | F2147-6870 | 1H-Pyrazole, 4-ethynyl-1-methyl- | AKOS012332374 | DTXSID20679777 | SB105

Spezifikationen & Reinheit

≥98%

Storage

Store at 2-8°C

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 504771024
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771024
• Kanonisches Lächeln: CN1C=C(C=N1)C#C
• IUPAC Name: 4-ethynyl-1-methylpyrazole
• InChIKey: RACKOVAPLUVOJA-UHFFFAOYSA-N
• INCHI: 1S/C6H6N2/c1-3-6-4-7-8(2)5-6/h1,4-5H,2H3
• Isomere SMILES: CN1C=C(C=N1)C#C
• WGK Deutschland: 3
• Molekulargewicht: 106.13
• Reaxy-Rn: 906981
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=906981&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Acetylides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Pyrazole - Acetylide - Azacycle - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 106.130 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 106.053 Da
• Monoisotopic Mass: 106.053 Da
• Topological Polar Surface Area: 17.800 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 122.000
• 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