1-(3-Bromo-2-chlorophenyl)ethanone - ≥98% , CAS No.161957-62-6

CAS: 161957-62-6 Cat. No.: E770829 分子式: C₈H₆OClBr 分子量: 233.49 PubChem CID: 14937360

GRADE & PURITY ≥98%

Synonyms

3'-Bromo-2'-chloroacetophenone

Storage

Protected from light,Room temperature,Desiccated

Shipped In

Normal

Specifications

同義語

3'-Bromo-2'-chloroacetophenone

仕様と純度

≥98%

保管条件

Protected from light,Room temperature,Desiccated

入荷

Normal

純度

≥98%

名前と識別子

• カノニカル・スマイル: CC(=O)C1=C(C(=CC=C1)Br)Cl
• IUPAC Name: 1-(3-bromo-2-chlorophenyl)ethanone
• InChIKey: XNQYDIUKOZQSOM-UHFFFAOYSA-N
• INCHI: 1S/C8H6BrClO/c1-5(11)6-3-2-4-7(9)8(6)10/h2-4H,1H3
• 異性体SMILES: CC(=O)C1=C(C(=CC=C1)Br)Cl
• PubChem CID: 14937360
• 分子量: 233.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • 分類 Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• 分類: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Acetophenones Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Bromobenzenes Aryl chlorides Aryl bromides Vinylogous halides Organochlorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Benzoyl - Aryl alkyl ketone - Bromobenzene - Chlorobenzene - Halobenzene - Aryl bromide - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Organobromide - Aromatic homomonocyclic compound
• 説明: 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

化学的性質と物理的性質

• 感度: light sensitive
• 分子量: 233.490 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 231.929 Da
• Monoisotopic Mass: 231.929 Da
• Topological Polar Surface Area: 17.100 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 160.000
• 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

よくある質問

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store in a cool place, protected from light, desiccated. Keep the container tightly closed with desiccant — the material is moisture-sensitive.

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 161957-62-6, the molecular formula is C8H6OClBr, and the molecular weight is 233.49 g/mol. InChIKey XNQYDIUKOZQSOM-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.