2-Methanesulfonyl-5-nitropyridine - ≥98% , CAS No.79134-11-5

CAS: 79134-11-5 Cat. No.: M186648 Summenformel: C₆H₆N₂O₄S Molekulargewicht: 202.2

GRADE & PURITY ≥98%

Synonyms

SCHEMBL1492528 | 2-methylsulfonyl-5-nitropyridine | 2-Methylsulfonyl-5-nitro-pyridine | Pyridine, 2-(methylsulfonyl)-5-nitro- | 2-(methylsulfonyl)-5-nitropyridine | 5-nitro-2-(methylsulfonyl)pyridine | D74416 | FT-0681865 | 2-methanesulfonyl-5-nitropyridi

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

SCHEMBL1492528 | 2-methylsulfonyl-5-nitropyridine | 2-Methylsulfonyl-5-nitro-pyridine | Pyridine, 2-(methylsulfonyl)-5-nitro- | 2-(methylsulfonyl)-5-nitropyridine | 5-nitro-2-(methylsulfonyl)pyridine | D74416 | FT-0681865 | 2-methanesulfonyl-5-nitropyridi

Spezifikationen & Reinheit

≥98%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥98%

Namen und Kennungen

Kanonisches Lächeln

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

IUPAC Name

2-methylsulfonyl-5-nitropyridine

InChIKey

UZLCJZWEVGHUMC-UHFFFAOYSA-N

INCHI

1S/C6H6N2O4S/c1-13(11,12)6-3-2-5(4-7-6)8(9)10/h2-4H,1H3

Isomere SMILES

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

Molekulargewicht

202.2

Reaxy-Rn

177054

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=177054&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: Pyridines and derivatives Sulfones Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Pyridine - Sulfone - Sulfonyl - Heteroaromatic compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organoheterocyclic compound - Azacycle - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organosulfur compound - Organic oxide - Hydrocarbon derivative - 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: 202.190 g/mol
• XLogP3: 0.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 202.005 Da
• Monoisotopic Mass: 202.005 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 289.000
• 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