ST060375 , CAS No.69538-75-6

CAS: 69538-75-6 Cat. No.: S1262074 Fórmula: C₁₈H₁₁ClN₂O Peso molecular: 306.7

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: C1=CC=C(C=C1)C2=C(C(=O)NC(=C2)C3=CC=C(C=C3)Cl)C#N
• IUPAC Name: 6-(4-chlorophenyl)-2-oxo-4-phenyl-1H-pyridine-3-carbonitrile
• InChIKey: BBFVMZWAABSZOE-UHFFFAOYSA-N
• INCHI: 1S/C18H11ClN2O/c19-14-8-6-13(7-9-14)17-10-15(12-4-2-1-3-5-12)16(11-20)18(22)21-17/h1-10H,(H,21,22)
• Peso molecular: 306.7

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: 3-pyridinecarbonitriles Pyridinones Dihydropyridines Chlorobenzenes Aryl chlorides Heteroaromatic compounds Lactams Nitriles Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylpyridine - 4-phenylpyridine - 3-pyridinecarbonitrile - Chlorobenzene - Dihydropyridine - Halobenzene - Pyridinone - Benzenoid - Monocyclic benzene moiety - Aryl chloride - Aryl halide - Hydropyridine - Heteroaromatic compound - Lactam - Azacycle - Carbonitrile - Nitrile - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Organopnictogen compound - Organohalogen compound - Organochloride - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• 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: 306.700 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 306.056 Da
• Monoisotopic Mass: 306.056 Da
• Topological Polar Surface Area: 52.900 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 555.000
• 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

Preguntas frecuentes

How should this product be stored?

Store at room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 69538-75-6, the molecular formula is C18H11ClN2O, and the molecular weight is 306.7 g/mol. InChIKey BBFVMZWAABSZOE-UHFFFAOYSA-N.

What documentation is provided?

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