2-bromo-4-methoxybenzonitrile - ≥98% , CAS No.140860-51-1

CAS: 140860-51-1 Cat. No.: B181430 Fórmula: C₈H₆BrNO Peso molecular: 212 Número EC: 817-279-7

GRADE & PURITY ≥98%

Synonyms

MB06936 | EN300-6774797 | FS-3141 | SCHEMBL15201858 | MFCD09056764 | DTXSID00459074 | 2-Bromo-4-methoxybenzonitrile | 2-bromo-4-methoxy-benzonitrile | 3-BROMO-4-CYANOANISOLE | SY030563 | Benzonitrile, 2-bromo-4-methoxy- | FT-0706236 | AKOS015920000 | AM61

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

MB06936 | EN300-6774797 | FS-3141 | SCHEMBL15201858 | MFCD09056764 | DTXSID00459074 | 2-Bromo-4-methoxybenzonitrile | 2-bromo-4-methoxy-benzonitrile | 3-BROMO-4-CYANOANISOLE | SY030563 | Benzonitrile, 2-bromo-4-methoxy- | FT-0706236 | AKOS015920000 | AM61

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

488197293

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488197293

Sonrisas canónicas

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

IUPAC Name

2-bromo-4-methoxybenzonitrile

InChIKey

IZFNZTNQBIHNCD-UHFFFAOYSA-N

INCHI

1S/C8H6BrNO/c1-11-7-3-2-6(5-10)8(9)4-7/h2-4H,1H3

Isómeros SMILES

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

Peso molecular

212

Reaxy-Rn

3246487

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3246487&ln=

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 Bromobenzenes Alkyl aryl ethers Aryl bromides Nitriles Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Anisole - Benzonitrile - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Ether - Nitrile - Carbonitrile - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - 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: 212.040 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 210.963 Da
• Monoisotopic Mass: 210.963 Da
• Topological Polar Surface Area: 33.000 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 174.000
• 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