1-Ethyl-4-nitro-1H-pyrazole - ≥98% , CAS No.58793-45-6

CAS: 58793-45-6 Cat. No.: E185399 Formule: C₅H₇N₃O₂ Poids moléculaire: 141.13

GRADE & PURITY ≥98%

Synonyms

AS-9955 | SY021789 | LQPXKEBIYOXPKM-UHFFFAOYSA-N | SCHEMBL173911 | DTXSID90502745 | STK351639 | AKOS005167771 | 1-ethyl-4-nitropyrazole | 1-Ethyl-4-nitro-pyrazole | CS1305 | AKOS015922114 | 1-ethyl-4-nitro-1H-pyrazole | 1-ethyl-4-nitro-1H pyrazole | AMY46

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Synonymes

AS-9955 | SY021789 | LQPXKEBIYOXPKM-UHFFFAOYSA-N | SCHEMBL173911 | DTXSID90502745 | STK351639 | AKOS005167771 | 1-ethyl-4-nitropyrazole | 1-Ethyl-4-nitro-pyrazole | CS1305 | AKOS015922114 | 1-ethyl-4-nitro-1H-pyrazole | 1-ethyl-4-nitro-1H pyrazole | AMY46

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Noms et identifiants

Pubchem Sid

528754333

Sourires canoniques

CCN1C=C(C=N1)[N+](=O)[O-]

IUPAC Name

1-ethyl-4-nitropyrazole

InChIKey

LQPXKEBIYOXPKM-UHFFFAOYSA-N

INCHI

1S/C5H7N3O2/c1-2-7-4-5(3-6-7)8(9)10/h3-4H,2H2,1H3

Isomères SMILES

CCN1C=C(C=N1)[N+](=O)[O-]

Poids moléculaire

141.13

Reaxy-Rn

510661

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=510661&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Classe Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Classe: 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 Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• 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 salt - Organic nitrogen compound - Organic oxygen compound - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 141.130 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 141.054 Da
• Monoisotopic Mass: 141.054 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 133.000
• 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