4-Bromo-2-(cyclopentylamino)benzonitrile - ≥98% , CAS No.1365272-79-2

CAS: 1365272-79-2 Cat. No.: B1035216 Peso molecular: 265.154 PubChem CID: 70699807

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1CCC(C1)NC2=C(C=CC(=C2)Br)C#N
• IUPAC Name: 4-bromo-2-(cyclopentylamino)benzonitrile
• InChIKey: DUXJYVKEPCKAPZ-UHFFFAOYSA-N
• INCHI: 1S/C12H13BrN2/c13-10-6-5-9(8-14)12(7-10)15-11-3-1-2-4-11/h5-7,11,15H,1-4H2
• Isómeros SMILES: C1CCC(C1)NC2=C(C=CC(=C2)Br)C#N
• PubChem CID: 70699807
• Peso molecular: 265.154

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: Phenylalkylamines Aniline and substituted anilines Secondary alkylarylamines Bromobenzenes Aryl bromides Nitriles Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - Phenylalkylamine - Aniline or substituted anilines - Bromobenzene - Secondary aliphatic/aromatic amine - Halobenzene - Aryl bromide - Aryl halide - Secondary amine - Carbonitrile - Nitrile - Organonitrogen compound - Amine - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Organohalogen compound - Organobromide - Aromatic homomonocyclic 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: 265.150 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 264.026 Da
• Monoisotopic Mass: 264.026 Da
• Topological Polar Surface Area: 35.800 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 252.000
• 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