3-Nitropyrazole - ≥98% , CAS No.26621-44-3

CAS: 26621-44-3 Cat. No.: N159407 Summenformel: C₃H₃N₃O₂ Molekulargewicht: 113.08 EG-Nummer: 640-509-0

QUALITÄT & REINHEIT ≥98%

Synonyms

5-nitro-1H-pyrazole | DTXSID20181168 | Djw 94 | SCHEMBL938 | A5253 | BCP10030 | Djw-94 | MFCD00159621 | STK263688 | PS-4339 | N0937 | RS-0374 | BB 0218123 | 3-nitro-(1H)pyrazole | 3-Nitropyrazole | 3-Nitro-pyrazole | 5-nitropyrazole | AKOS000307940 | SB40

Storage

Room temperature

Shipped In

Normal

Spezifikationen

Synonyme

5-nitro-1H-pyrazole | DTXSID20181168 | Djw 94 | SCHEMBL938 | A5253 | BCP10030 | Djw-94 | MFCD00159621 | STK263688 | PS-4339 | N0937 | RS-0374 | BB 0218123 | 3-nitro-(1H)pyrazole | 3-Nitropyrazole | 3-Nitro-pyrazole | 5-nitropyrazole | AKOS000307940 | SB40

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Pubchem Sid

488187735

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488187735

Kanonisches Lächeln

C1=C(NN=C1)[N+](=O)[O-]

IUPAC Name

5-nitro-1H-pyrazole

InChIKey

MZRUFMBFIKGOAL-UHFFFAOYSA-N

INCHI

1S/C3H3N3O2/c7-6(8)3-1-2-4-5-3/h1-2H,(H,4,5)

Isomere SMILES

C1=C(NN=C1)[N+](=O)[O-]

Molekulargewicht

113.08

Reaxy-Rn

606970

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=606970&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Klasse Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Ebene5 C-nitro compounds
          • Ebene6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Klasse: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Pyrazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Azole - Pyrazole - Heteroaromatic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organic nitrogen compound - Organic zwitterion - Organic oxygen compound - Organonitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic 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

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Methanol
• Schmelzpunkt (°C): 173-175°C
• Molekulargewicht: 113.080 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 113.023 Da
• Monoisotopic Mass: 113.023 Da
• Topological Polar Surface Area: 74.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 99.200
• 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