3-bromo-5-formylbenzonitrile - ≥97% , CAS No.644982-55-8

CAS: 644982-55-8 Cat. No.: B680704 Peso molecular: 210.04 Número EC: 184-780-9 PubChem CID: 53425523

GRADE & PURITY ≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C=C1C#N)Br)C=O
• IUPAC Name: 3-bromo-5-formylbenzonitrile
• InChIKey: FKGQJUAOTNPVFD-UHFFFAOYSA-N
• INCHI: 1S/C8H4BrNO/c9-8-2-6(4-10)1-7(3-8)5-11/h1-3,5H
• Isómeros SMILES: C1=C(C=C(C=C1C#N)Br)C=O
• PubChem CID: 53425523
• Peso molecular: 210.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoyl derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoyl derivatives
• Alternative Parents: Benzonitriles Benzaldehydes Bromobenzenes Aryl bromides Nitriles Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzaldehyde - Benzonitrile - Benzoyl - Bromobenzene - Aryl-aldehyde - Halobenzene - Aryl bromide - Aryl halide - Carbonitrile - Nitrile - Aldehyde - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Cyanide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzoyl derivatives. These are organic compounds containing an acyl moiety of benzoic acid with the formula (C6H5CO-).
• 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: 210.030 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 208.948 Da
• Monoisotopic Mass: 208.948 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 196.000
• 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