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

CAS: 52805-45-5 Cat. No.: B152145 Formula: C₈H₆BrNO₂ Peso molecolare: 228.05 Numero 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

Sinonimi

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

Specifiche e purezza

≥98%(GC)

Condizioni di conservazione di stoccaggio

Store at 2-8°C,Argon charged

Spedito in

Wet ice

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Purezza

≥98%(GC)

Nomi e identificatori

• Pubchem Sid: 504764664
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504764664
• Sorrisi canonici: 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
• Isomeri SMILES: COC1=C(C(=CC(=C1)C#N)Br)O
• WGK Germania: 3
• Peso molecolare: 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
    • Classe Phenols
      • Subclass Methoxyphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: 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
• Descrizione: 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

Proprietà chimiche e fisiche

• Solubilità: Soluble in Methanol
• Punto di fusione (°C): 146 °C
• Peso molecolare: 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

Domande frequenti

What is the purity of this product, and how is it determined?

This product is supplied at ≥98% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 52805-45-5, the molecular formula is C8H6BrNO2, and the molecular weight is 228.05 g/mol. InChIKey FHXLXRNDUJYBEQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.