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

CAS: 58793-45-6 Cat. No.: E185399 분자식: C₅H₇N₃O₂ 분자량: 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

동의어

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

사양 및 순도

≥98%

보관 조건

Store at 2-8°C

배송

Wet ice

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순수함

≥98%

이름과 식별자

Pubchem Sid

528754333

정식 스마일

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

이성체 SMILES

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

분자량

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
    • 분류 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
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 분자량: 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