2-Bromo-4′-cyanoacetophenone - ≥96%(GC) , CAS No.20099-89-2

CAS: 20099-89-2 Cat. No.: B123239 Summenformel: BrCH₂COC₆H₄CN Molekulargewicht: 224.05 Beilstein Registry Number: 2087648 EG-Nummer: 606-435-8

GRADE & PURITY ≥96%(GC)

Synonyms

4-bromoacetyl benzonitrile | J-013010 | NSC157569 | NSC-157569 | p-Bromoacetylbenzonitrile | SCHEMBL250688 | 2-Bromo-4'-cyanoacetophenone | 2-bromo-4'-cyano-acetophenone | KUN50259 | E6T2NP32GC | 3-amino-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester

Storage

Room temperature

Shipped In

Normal

Übersicht

2-Bromo-4′-cyanoacetophenone can be synthesized from ethylbenzene via aerobic photooxidation using aqueous HBr.

2-Bromo-4′-cyanoacetophenone may be used to synthesize:

• 3-acylindolizines

• (2R,3R)-3-[4-(4-cyanophenyl)thiazol-2-yl]-2-(2,4-difluorophenyl)-1-(1H-1,2,4-triazol-1-yl)-2-butanol

• 1-[2-(4-cyanophenyl)-2-oxoethyl]-1,10-phenanthrolinium bromide.

Specifications

Synonyme

4-bromoacetyl benzonitrile | J-013010 | NSC157569 | NSC-157569 | p-Bromoacetylbenzonitrile | SCHEMBL250688 | 2-Bromo-4'-cyanoacetophenone | 2-bromo-4'-cyano-acetophenone | KUN50259 | E6T2NP32GC | 3-amino-piperidine-1,3-dicarboxylic acid 1-tert-butyl ester

Spezifikationen & Reinheit

≥96%(GC)

Storage

Room temperature

Verschickt in

Normal

Reinheit

≥96%(GC)

Namen und Kennungen

• Pubchem Sid: 504756411
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756411
• Kanonisches Lächeln: C1=CC(=CC=C1C#N)C(=O)CBr
• IUPAC Name: 4-(2-bromoacetyl)benzonitrile
• InChIKey: LJANCPRIUMHGJE-UHFFFAOYSA-N
• INCHI: 1S/C9H6BrNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2
• Isomere SMILES: C1=CC(=CC=C1C#N)C(=O)CBr
• WGK Deutschland: 3
• Molekulargewicht: 224.05
• Beilstein: 2087648
• Reaxy-Rn: 2087648
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2087648&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Ketones
          • Ebene6 Aryl ketones
            • Ebene7 Phenylketones
              • Ebene8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Benzonitriles Aryl alkyl ketones Alpha-haloketones Nitriles Organopnictogen compounds Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Benzonitrile - Benzoyl - Aryl alkyl ketone - Monocyclic benzene moiety - Benzenoid - Alpha-haloketone - Carbonitrile - Nitrile - Alkyl bromide - Organobromide - Organohalogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic nitrogen compound - Alkyl halide - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
• 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Soluble in Methanol
• Schmelzpunkt (°C): 91-96°C
• Molekulargewicht: 224.050 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 222.963 Da
• Monoisotopic Mass: 222.963 Da
• Topological Polar Surface Area: 40.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 210.000
• 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, and how is it determined?

This product is supplied at ≥96% purity, determined by gas chromatography (GC). 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 20099-89-2, the molecular formula is C9H6BrNO, and the molecular weight is 224.05 g/mol. InChIKey LJANCPRIUMHGJE-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.