2-Bromo-5-hydroxybenzonitrile - ≥98% , CAS No.189680-06-6

CAS: 189680-06-6 Cat. No.: B182389 Fórmula: C₇H₄BrNO Peso molecular: 198.02 Número CE: 807-535-6

GRADE & PURITY ≥98%

Synonyms

A4189 | FT-0612078 | DTXSID90571471 | 2-Bromo-5-hydroxybenzonitrle | AM84101 | MFCD08061922 | J-508382 | FS-2757 | 2-BROMO-5-HYDROXYBENZONITRILE | 2-bromo-5-hydroxy-benzonitrile | Benzonitrile, 2-bromo-5-hydroxy- | AKOS005257266 | STL557513 | CL8152 | IXJ

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A4189 | FT-0612078 | DTXSID90571471 | 2-Bromo-5-hydroxybenzonitrle | AM84101 | MFCD08061922 | J-508382 | FS-2757 | 2-BROMO-5-HYDROXYBENZONITRILE | 2-bromo-5-hydroxy-benzonitrile | Benzonitrile, 2-bromo-5-hydroxy- | AKOS005257266 | STL557513 | CL8152 | IXJ

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Room temperature

Enviado em

Normal

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 488198867
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488198867
• Sorrisos canónicos: C1=CC(=C(C=C1O)C#N)Br
• IUPAC Name: 2-bromo-5-hydroxybenzonitrile
• InChIKey: IXJNUEMHAJZKFW-UHFFFAOYSA-N
• INCHI: 1S/C7H4BrNO/c8-7-2-1-6(10)3-5(7)4-9/h1-3,10H
• SMILES isoméricas: C1=CC(=C(C=C1O)C#N)Br
• Peso molecular: 198.02
• Reaxy-Rn: 7757690
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7757690&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Benzonitriles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Benzonitriles
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzonitriles
• Alternative Parents: P-bromophenols Bromobenzenes 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Nitriles Organooxygen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzonitrile - 4-bromophenol - 4-halophenol - 1-hydroxy-2-unsubstituted benzenoid - Bromobenzene - Phenol - Halobenzene - Aryl bromide - Aryl halide - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organobromide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Cyanide - Organic oxygen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Peso molecular: 198.020 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 196.948 Da
• Monoisotopic Mass: 196.948 Da
• Topological Polar Surface Area: 44.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 162.000
• 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