6-Bromo-2,3-dimethoxybenzonitrile - ≥97% , CAS No.1379366-41-2

CAS: 1379366-41-2 Cat. No.: B980642 Fórmula: C₉H₈BrNO₂ Peso molecular: 242.069 PubChem CID: 74891079

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

Sonrisas canónicas

COC1=C(C(=C(C=C1)Br)C#N)OC

IUPAC Name

6-bromo-2,3-dimethoxybenzonitrile

InChIKey

NGJUELZZYSTFBR-UHFFFAOYSA-N

INCHI

1S/C9H8BrNO2/c1-12-8-4-3-7(10)6(5-11)9(8)13-2/h3-4H,1-2H3

Isómeros SMILES

COC1=C(C(=C(C=C1)Br)C#N)OC

PubChem CID

74891079

Peso molecular

242.069

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Phenoxy compounds Benzonitriles Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Nitriles Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Anisole - Benzonitrile - Phenol ether - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Nitrile - Carbonitrile - Ether - Organohalogen compound - Organooxygen compound - Organic nitrogen compound - Cyanide - Organic oxygen compound - Hydrocarbon derivative - Organobromide - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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: 242.070 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 240.974 Da
• Monoisotopic Mass: 240.974 Da
• Topological Polar Surface Area: 42.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 213.000
• 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