2-(4-Nitro-1H-pyrazol-1-yl)ethanol - ≥95% , CAS No.42027-81-6

CAS: 42027-81-6 Cat. No.: E690632 분자식: C₅H₇N₃O₃ 분자량: 157.13 EC 번호: 179-034-4 PubChem CID: 162055

등급 & 순도 ≥95%

Synonyms

1-(2-Hydroxyethyl)-4-nitro-1H-pyrazole

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

사양

동의어

1-(2-Hydroxyethyl)-4-nitro-1H-pyrazole

사양 및 순도

≥95%

보관 조건

Store at 2-8°C,Desiccated

배송

Wet ice

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순수함

≥95%

제품 특성

ALogP

-0.7

이름과 식별자

정식 스마일

C1=C(C=NN1CCO)[N+](=O)[O-]

IUPAC Name

2-(4-nitropyrazol-1-yl)ethanol

InChIKey

WHPWNPMESFLXQT-UHFFFAOYSA-N

INCHI

1S/C5H7N3O3/c9-2-1-7-4-5(3-6-7)8(10)11/h3-4,9H,1-2H2

이성체 SMILES

C1=C(C=NN1CCO)[N+](=O)[O-]

PubChem CID

162055

분자량

157.13

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 Alkanolamines Primary alcohols Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Heteroaromatic compound - Pyrazole - Azole - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alkanolamine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Primary alcohol - Organooxygen compound - Organonitrogen compound - Alcohol - 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: 157.130 g/mol
• XLogP3: -0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 157.049 Da
• Monoisotopic Mass: 157.049 Da
• Topological Polar Surface Area: 83.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 146.000
• 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