5ˊ-Bromo-2ˊ-fluoroacetophenone - ≥98% , CAS No.198477-89-3

CAS: 198477-89-3 Cat. No.: B124424 分子式: C₈H₆BrFO 分子量: 217.04 EC番号: 806-758-6

グレード＆純度 ≥98%

Synonyms

AKOS005073820 | 1-(5-bromanyl-2-fluoranyl-phenyl)ethanone | AB64047 | BBL100360 | Z1269120232 | DTXCID406060 | W-206466 | Sulfamerazine 100 microg/mL in Acetonitrile | XNRQIHIOKXQSPG-UHFFFAOYSA-N | Ethanone, 1-(5-bromo-2-fluorophenyl)- | 5 inverted exclam

Storage

Room temperature

Shipped In

Normal

仕様

同義語

AKOS005073820 | 1-(5-bromanyl-2-fluoranyl-phenyl)ethanone | AB64047 | BBL100360 | Z1269120232 | DTXCID406060 | W-206466 | Sulfamerazine 100 microg/mL in Acetonitrile | XNRQIHIOKXQSPG-UHFFFAOYSA-N | Ethanone, 1-(5-bromo-2-fluorophenyl)- | 5 inverted exclam

仕様と純度

≥98%

保管条件

Room temperature

入荷

Normal

純度

≥98%

名前と識別子

パブケム・シド

488200188

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488200188

カノニカル・スマイル

CC(=O)C1=C(C=CC(=C1)Br)F

IUPAC Name

1-(5-bromo-2-fluorophenyl)ethanone

InChIKey

XNRQIHIOKXQSPG-UHFFFAOYSA-N

INCHI

1S/C8H6BrFO/c1-5(11)7-4-6(9)2-3-8(7)10/h2-4H,1H3

異性体SMILES

CC(=O)C1=C(C=CC(=C1)Br)F

分子量

217.04

Reaxy-Rn

10530493

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10530493&ln=

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 Fluorobenzenes Bromobenzenes Aryl fluorides Aryl bromides Vinylogous halides Organofluorides Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Benzoyl - Aryl alkyl ketone - Bromobenzene - Fluorobenzene - Halobenzene - Aryl bromide - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - Hydrocarbon derivative - Organic oxide - Organofluoride - 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

• 融点（°C）: 42 °C
• 分子量: 217.030 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 215.959 Da
• Monoisotopic Mass: 215.959 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