3-Bromo-2-methoxybenzonitrile - ≥97% , CAS No.874472-98-7

CAS: 874472-98-7 Cat. No.: B469797 Summenformel: C₈H₆BrNO Molekulargewicht: 212.05 EG-Nummer: 624-839-2

GRADE & PURITY ≥97%

Synonyms

2-BROMO-6-CYANOANISOLE | AKOS015833864 | 3-Bromo-2-methoxybenzonitrile, 97% | DS-4345 | CL9085 | Benzonitrile, 3-bromo-2-methoxy- | FT-0682428 | 3-bromo-2-(methyloxy)benzonitrile | DTXSID00677812 | SCHEMBL1423571 | 3-BROMO-2-METHOXYBENZONITRILE | 3-bromo-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyme

2-BROMO-6-CYANOANISOLE | AKOS015833864 | 3-Bromo-2-methoxybenzonitrile, 97% | DS-4345 | CL9085 | Benzonitrile, 3-bromo-2-methoxy- | FT-0682428 | 3-bromo-2-(methyloxy)benzonitrile | DTXSID00677812 | SCHEMBL1423571 | 3-BROMO-2-METHOXYBENZONITRILE | 3-bromo-

Spezifikationen & Reinheit

≥97%

Storage

Store at 2-8°C,Argon charged

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥97%

Namen und Kennungen

Pubchem Sid

504770899

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504770899

Kanonisches Lächeln

COC1=C(C=CC=C1Br)C#N

IUPAC Name

3-bromo-2-methoxybenzonitrile

InChIKey

ONHVKHDUTPBVBT-UHFFFAOYSA-N

INCHI

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

Isomere SMILES

COC1=C(C=CC=C1Br)C#N

Molekulargewicht

212.05

Reaxy-Rn

14513673

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14513673&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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

Häufig gestellte Fragen

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). 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 874472-98-7, the molecular formula is C8H6BrNO, and the molecular weight is 212.05 g/mol. InChIKey ONHVKHDUTPBVBT-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.