4-Mercaptobenzonitrile - ≥95% , CAS No.36801-01-1

CAS: 36801-01-1 Cat. No.: M184058 Peso molecular: 135.2 Número EC: 813-133-1

GRADE & PURITY ≥95%

Synonyms

AM806854 | A874280 | 4-cyanobenzenethiol | AKOS000218115 | Benzonitrile, 4-mercapto- | 4-sulfanylbenzonitrile;4-CYANOTHIOPHENOL | 4-Sulfanylbenzonitrile | F31167 | 4-Sulfanylbenzonitrile # | FT-0600237 | p-cyanothiophenol | SCHEMBL487363 | 4-mercaptobenzo

Storage

Protected from light,Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

AM806854 | A874280 | 4-cyanobenzenethiol | AKOS000218115 | Benzonitrile, 4-mercapto- | 4-sulfanylbenzonitrile;4-CYANOTHIOPHENOL | 4-Sulfanylbenzonitrile | F31167 | 4-Sulfanylbenzonitrile # | FT-0600237 | p-cyanothiophenol | SCHEMBL487363 | 4-mercaptobenzo

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C, Argon charged

Enviado en

Ice chest + Ice pads

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

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 504759371
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759371
• Sonrisas canónicas: C1=CC(=CC=C1C#N)S
• IUPAC Name: 4-sulfanylbenzonitrile
• InChIKey: MVPUXVBBHWUOFS-UHFFFAOYSA-N
• INCHI: 1S/C7H5NS/c8-5-6-1-3-7(9)4-2-6/h1-4,9H
• Isómeros SMILES: C1=CC(=CC=C1C#N)S
• Peso molecular: 135.2
• Reaxy-Rn: 2802323
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2802323&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Thiophenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Thiophenols
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thiophenols
• Alternative Parents: Benzonitriles Nitriles Thiols Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Thiophenol - Benzonitrile - Monocyclic benzene moiety - Arylthiol - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organosulfur compound - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as thiophenols. These are compounds containing a thiophenol ring, which a phenol derivative obtained by replacing the oxygen atom from the hydroxyl group (attached to the benzene) by a sulfur atom.
• 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: Light sensitive
• Punto de inflamación (°F): 114 ℃
• Punto de inflamación (°C): 114 ℃
• Punto de ebullición (°C): 264℃
• Punto de fusión (°C): 51-52℃
• Peso molecular: 135.190 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 135.014 Da
• Monoisotopic Mass: 135.014 Da
• Topological Polar Surface Area: 24.800 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 127.000
• 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

Referencias

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