4-(2-(Bromometil)-1，3-dioxolan-2-il)benzonitrilo - ≥95% , CAS No.60207-22-9

CAS: 60207-22-9 Cat. No.: D701294 Peso molecular: 268.12 PubChem CID: 2796904

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: C1COC(O1)(CBr)C2=CC=C(C=C2)C#N
• IUPAC Name: 4-[2-(bromomethyl)-1,3-dioxolan-2-yl]benzonitrile
• InChIKey: UPIQMVADUQYNGB-UHFFFAOYSA-N
• INCHI: 1S/C11H10BrNO2/c12-8-11(14-5-6-15-11)10-3-1-9(7-13)2-4-10/h1-4H,5-6,8H2
• Isómeros SMILES: C1COC(O1)(CBr)C2=CC=C(C=C2)C#N
• PubChem CID: 2796904
• Peso molecular: 268.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: Ketals 1,3-dioxolanes Oxacyclic compounds Nitriles Organopnictogen compounds Organobromides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzonitrile - Ketal - Meta-dioxolane - Acetal - Carbonitrile - Oxacycle - Organoheterocyclic compound - Nitrile - Organic nitrogen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Alkyl halide - Alkyl bromide - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 268.110 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 266.989 Da
• Monoisotopic Mass: 266.989 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 259.000
• 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