1-(3-Nitropyridin-4-yl)ethanone - ≥97% , CAS No.161871-65-4

CAS: 161871-65-4 Cat. No.: E700516 Summenformel: C₇H₆N₂O₃ Molekulargewicht: 166.13 PubChem CID: 2762512

GRADE & PURITY ≥97%

Synonyms

Ethanone, 1-(3-nitro-4-pyridinyl)- (9CI)

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

Ethanone, 1-(3-nitro-4-pyridinyl)- (9CI)

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

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

Reinheit

≥97%

Namen und Kennungen

Kanonisches Lächeln

CC(=O)C1=C(C=NC=C1)[N+](=O)[O-]

IUPAC Name

1-(3-nitropyridin-4-yl)ethanone

InChIKey

WJBPEUKZXRFJDM-UHFFFAOYSA-N

INCHI

1S/C7H6N2O3/c1-5(10)6-2-3-8-4-7(6)9(11)12/h2-4H,1H3

Isomere SMILES

CC(=O)C1=C(C=NC=C1)[N+](=O)[O-]

PubChem CID

2762512

Molekulargewicht

166.13

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: Aryl alkyl ketones Pyridines and derivatives 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 - Aryl ketone - Aryl alkyl ketone - Pyridine - Heteroaromatic compound - Ketone - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Organopnictogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - 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

• Molekulargewicht: 166.130 g/mol
• XLogP3: 0.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 166.038 Da
• Monoisotopic Mass: 166.038 Da
• Topological Polar Surface Area: 75.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 199.000
• 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