3-Bromo-4-hydroxy-5-methoxybenzonitrile - ≥98%(GC) , CAS No.52805-45-5

CAS: 52805-45-5 Cat. No.: B152145 Peso molecular: 228.05 Número EC: 623-528-9

GRADE & PURITY ≥98%(GC)

Synonyms

EN300-110905 | BBL037390 | AKOS000271024 | STK348814 | SY049524 | A18847 | VS-14121 | 3-bromo-4-hydroxy-5-methoxybenzonitrile | 3-Bromo-4-Hydroxy-5-Methoxy-Benzonitrile | FT-0679449 | F2147-1808 | SCHEMBL8440705 | MFCD01123027 | Z57900370 | 3-Bromo-4-hydr

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Sinónimos

EN300-110905 | BBL037390 | AKOS000271024 | STK348814 | SY049524 | A18847 | VS-14121 | 3-bromo-4-hydroxy-5-methoxybenzonitrile | 3-Bromo-4-Hydroxy-5-Methoxy-Benzonitrile | FT-0679449 | F2147-1808 | SCHEMBL8440705 | MFCD01123027 | Z57900370 | 3-Bromo-4-hydr

Especificaciones y pureza

≥98%(GC)

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

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Pureza

≥98%(GC)

Nombres e identificadores

• Pubchem Sid: 504764664
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764664
• Sonrisas canónicas: COC1=C(C(=CC(=C1)C#N)Br)O
• IUPAC Name: 3-bromo-4-hydroxy-5-methoxybenzonitrile
• InChIKey: FHXLXRNDUJYBEQ-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO2/c1-12-7-3-5(4-10)2-6(9)8(7)11/h2-3,11H,1H3
• Isómeros SMILES: COC1=C(C(=CC(=C1)C#N)Br)O
• WGK Alemania: 3
• Peso molecular: 228.05
• Reaxy-Rn: 2968874
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2968874&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Phenols
• Subclass: Methoxyphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Methoxyphenols
• Alternative Parents: Phenoxy compounds O-bromophenols Methoxybenzenes Benzonitriles Anisoles Bromobenzenes Alkyl aryl ethers Aryl bromides Nitriles Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Methoxyphenol - Anisole - Benzonitrile - 2-halophenol - 2-bromophenol - Phenol ether - Methoxybenzene - Phenoxy compound - Alkyl aryl ether - Bromobenzene - Halobenzene - Monocyclic benzene moiety - Aryl halide - Aryl bromide - Ether - Carbonitrile - Nitrile - Organic nitrogen compound - Organohalogen compound - Organobromide - Organooxygen compound - Organic oxygen compound - Organonitrogen compound - Hydrocarbon derivative - Cyanide - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as methoxyphenols. These are compounds containing a methoxy group attached to the benzene ring of a phenol moiety.
• 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

• Solubilidad: Soluble in Methanol
• Punto de fusión (°C): 146 °C
• Peso molecular: 228.040 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 226.958 Da
• Monoisotopic Mass: 226.958 Da
• Topological Polar Surface Area: 53.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 200.000
• 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