4-Bromo-2-fluoro-3-methoxybenzonitrile - ≥95% , CAS No.1426073-33-7

CAS: 1426073-33-7 Cat. No.: B1053073 Peso molecular: 230.03 Número EC: 995-446-4 PubChem CID: 71270750

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: COC1=C(C=CC(=C1F)C#N)Br
• IUPAC Name: 4-bromo-2-fluoro-3-methoxybenzonitrile
• InChIKey: DSYSEUICIGILGV-UHFFFAOYSA-N
• INCHI: 1S/C8H5BrFNO/c1-12-8-6(9)3-2-5(4-11)7(8)10/h2-3H,1H3
• Isómeros SMILES: COC1=C(C=CC(=C1F)C#N)Br
• PubChem CID: 71270750
• Peso molecular: 230.03

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: Phenoxy compounds Methoxybenzenes Anisoles Fluorobenzenes Bromobenzenes Alkyl aryl ethers Aryl fluorides Aryl bromides Nitriles Organofluorides Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Benzonitrile - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Aryl bromide - Nitrile - Carbonitrile - Ether - Organonitrogen compound - Organooxygen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Cyanide - Organohalogen compound - Organobromide - Organofluoride - 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: 230.030 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 228.954 Da
• Monoisotopic Mass: 228.954 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 202.000
• 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