2-(4-CYANOPHENYL)-1 3-DIOXOLANE , CAS No.66739-89-7

CAS: 66739-89-7 Cat. No.: D701006 Fórmula: C₁₀H₉NO₂ Peso molecular: 175.18 Número CE: 830-587-6 PubChem CID: 2778428

Storage

Room temperature

Specifications

Condições de armazenamento de armazenamento

Room temperature

Nomes e identificadores

• Sorrisos canónicos: C1COC(O1)C2=CC=C(C=C2)C#N
• IUPAC Name: 4-(1,3-dioxolan-2-yl)benzonitrile
• InChIKey: AQXQCWAXQJVTKU-UHFFFAOYSA-N
• INCHI: 1S/C10H9NO2/c11-7-8-1-3-9(4-2-8)10-12-5-6-13-10/h1-4,10H,5-6H2
• SMILES isoméricas: C1COC(O1)C2=CC=C(C=C2)C#N
• PubChem CID: 2778428
• Peso molecular: 175.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: 1,3-dioxolanes Oxacyclic compounds Nitriles Acetals Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Nitrile - Carbonitrile - Acetal - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as benzonitriles. These are organic compounds containing a benzene bearing a nitrile substituent.
• 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

Propriedades químicas e físicas

• Peso molecular: 175.180 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 175.063 Da
• Monoisotopic Mass: 175.063 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 206.000
• 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