4-Nitrothiobenzamide - ≥97% , CAS No.26060-30-0

CAS: 26060-30-0 Cat. No.: N169111 Fórmula: C₇H₆N₂O₂S Peso molecular: 182.20 Número EC: 678-849-7

GRADE & PURITY ≥97%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

528760878

Sonrisas canónicas

C1=CC(=CC=C1C(=S)N)[N+](=O)[O-]

IUPAC Name

4-nitrobenzenecarbothioamide

InChIKey

MDBQPBMIZPCKAJ-UHFFFAOYSA-N

INCHI

1S/C7H6N2O2S/c8-7(12)5-1-3-6(4-2-5)9(10)11/h1-4H,(H2,8,12)

Isómeros SMILES

C1=CC(=CC=C1C(=S)N)[N+](=O)[O-]

Peso molecular

182.20

Reaxy-Rn

973660

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=973660&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Thioamides Thiocarboxylic acid amides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Thiocarbonyl compounds Organonitrogen compounds Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Thioamide - C-nitro compound - Organic nitro compound - Organic oxoazanium - Thiocarboxylic acid amide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic nitrogen compound - Organic oxygen compound - Organic salt - Thiocarbonyl group - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Organic oxide - Organic cation - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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
• Peso molecular: 182.200 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 182.015 Da
• Monoisotopic Mass: 182.015 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 194.000
• 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