2-Bromo-5-methoxybenzonitrile - ≥97% , CAS No.138642-47-4

CAS: 138642-47-4 Cat. No.: B167154 Summenformel: C₈H₆BrNO Molekulargewicht: 212.04 EG-Nummer: 625-739-1

GRADE & PURITY ≥97%

Synonyms

EN300-61269 | J-007162 | Benzonitrile,2-bromo-5-methoxy- | Z963455460 | 2-Bromo-5-methoxy benzonitrile | PS-3910 | 4,4,5-TRIMETHYLTETRATHIAFULVALENE | SY030656 | Benzonitrile, 2-bromo-5-methoxy- | DTXSID80617998 | AKOS000304719 | FT-0724630 | 4-Bromo-3-cy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyme

EN300-61269 | J-007162 | Benzonitrile,2-bromo-5-methoxy- | Z963455460 | 2-Bromo-5-methoxy benzonitrile | PS-3910 | 4,4,5-TRIMETHYLTETRATHIAFULVALENE | SY030656 | Benzonitrile, 2-bromo-5-methoxy- | DTXSID80617998 | AKOS000304719 | FT-0724630 | 4-Bromo-3-cy

Spezifikationen & Reinheit

≥97%

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

• Pubchem Sid: 504769044
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769044
• Kanonisches Lächeln: COC1=CC(=C(C=C1)Br)C#N
• IUPAC Name: 2-bromo-5-methoxybenzonitrile
• InChIKey: ZQONVYONOASKIY-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrNO/c1-11-7-2-3-8(9)6(4-7)5-10/h2-4H,1H3
• Isomere SMILES: COC1=CC(=C(C=C1)Br)C#N
• WGK Deutschland: 3
• Molekulargewicht: 212.04
• Reaxy-Rn: 3245822
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3245822&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 room temperature.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

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

The CAS Number is 138642-47-4, the molecular formula is C8H6BrNO, and the molecular weight is 212.04 g/mol. InChIKey ZQONVYONOASKIY-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.