3-Nitro-2-piridintiol - ≥96% , CAS No.38240-29-8

CAS: 38240-29-8 Cat. No.: N120467 Peso molecular: 156.16 Número EC: 684-480-2

GRADE & PURITY ≥96%

Synonyms

AC-22808 | AKOS000140600 | 3-Nitro-2-piridinethiol | C5H4N2O2S | N1149 | 2(1H)-Piridinethione, 3-nitro- | A26264 | DTXSID70191631 | InChI=1/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10) | 3-Nitropiridina-2-tiol, 96% | 3-nitropiridina-2-tiol | AMY1094

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

AC-22808 | AKOS000140600 | 3-Nitro-2-piridinethiol | C5H4N2O2S | N1149 | 2(1H)-Piridinethione, 3-nitro- | A26264 | DTXSID70191631 | InChI=1/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H, (H, 6, 10) | 3-Nitropiridina-2-tiol, 96% | 3-nitropiridina-2-tiol | AMY1094

Especificaciones y pureza

≥96%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥96%

Nombres e identificadores

• Pubchem Sid: 504760216
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504760216
• Sonrisas canónicas: C1=CNC(=S)C(=C1)[N+](=O)[O-]
• IUPAC Name: 3-nitro-1H-pyridine-2-thione
• InChIKey: LKNPLDRVWHXGKZ-UHFFFAOYSA-N
• INCHI: 1S/C5H4N2O2S/c8-7(9)4-2-1-3-6-5(4)10/h1-3H,(H,6,10)
• Isómeros SMILES: C1=CNC(=S)C(=C1)[N+](=O)[O-]
• WGK Alemania: 3
• Peso molecular: 156.16
• Reaxy-Rn: 1449408
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1449408&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Clase 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
• Clase: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Dihydropyridines Thiolactams Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organosulfur compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Dihydropyridine - Hydropyridine - Pyridine - Thiolactam - Heteroaromatic compound - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Air Sensitive
• Punto de fusión (°C): 169-175°C
• Peso molecular: 156.160 g/mol
• XLogP3: 0.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 155.999 Da
• Monoisotopic Mass: 155.999 Da
• Topological Polar Surface Area: 89.900 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 239.000
• 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