3-(3-Cyanobenzoyl)thiophene - ≥95% , CAS No.861224-01-3

CAS: 861224-01-3 Cat. No.: C1313038 Peso molecular: 213.25 PubChem CID: 24723388

GRADE & PURITY ≥95%

Storage

Room temperature

Shipped In

Normal

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)C(=O)C2=CSC=C2)C#N
• IUPAC Name: 3-(thiophene-3-carbonyl)benzonitrile
• InChIKey: RQKCISKXZLAQIC-UHFFFAOYSA-N
• INCHI: 1S/C12H7NOS/c13-7-9-2-1-3-10(6-9)12(14)11-4-5-15-8-11/h1-6,8H
• Isómeros SMILES: C1=CC(=CC(=C1)C(=O)C2=CSC=C2)C#N
• PubChem CID: 24723388
• Peso molecular: 213.25

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: 3-aroylthiophenes Thiophene carboxylic acids and derivatives Benzoyl derivatives Benzonitriles Heteroaromatic compounds Nitriles Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Aryl-phenylketone - 3-aroylthiophene - Benzonitrile - Benzoyl - Thiophene carboxylic acid or derivatives - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Thiophene - Carbonitrile - Nitrile - Organoheterocyclic compound - Organic nitrogen compound - Organic oxide - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl 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

• Peso molecular: 213.260 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 213.025 Da
• Monoisotopic Mass: 213.025 Da
• Topological Polar Surface Area: 69.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 293.000
• 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