3',5'-Dibromo-2'-hydroxyacetophenone - ≥98%(GC)(T) , CAS No.22362-66-9

CAS: 22362-66-9 Cat. No.: D154374 分子式: C₈H₆Br₂O₂ 分子量: 293.94 EC番号: 624-898-4

グレード＆純度 ≥98%(GC)(T)

Synonyms

11J-517S | D4637 | Z104500096 | D90311 | SY049208 | 1-(3,5-dibromo-2-hydroxyphenyl)ethan-1-one | STL169029 | AE-641/03312017 | InChI=1/C8H6Br2O2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H | SCHEMBL2070725 | MFCD00191992 | DTXSID30297365 | A816223 | 1-(3,5-

Storage

Room temperature

Shipped In

Normal

仕様

同義語

11J-517S | D4637 | Z104500096 | D90311 | SY049208 | 1-(3,5-dibromo-2-hydroxyphenyl)ethan-1-one | STL169029 | AE-641/03312017 | InChI=1/C8H6Br2O2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H | SCHEMBL2070725 | MFCD00191992 | DTXSID30297365 | A816223 | 1-(3,5-

仕様と純度

≥98%(GC)(T)

保管条件

Room temperature

入荷

Normal

純度

≥98%(GC)(T)

名前と識別子

パブケム・シド

504758251

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504758251

カノニカル・スマイル

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

IUPAC Name

1-(3,5-dibromo-2-hydroxyphenyl)ethanone

InChIKey

RCKHUOIKVIOMGZ-UHFFFAOYSA-N

INCHI

1S/C8H6Br2O2/c1-4(11)6-2-5(9)3-7(10)8(6)12/h2-3,12H,1H3

異性体SMILES

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

分子量

293.94

Reaxy-Rn

1566643

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1566643&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 P-bromophenols O-bromophenols Benzoyl derivatives Aryl alkyl ketones Bromobenzenes Aryl bromides Vinylogous acids Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Benzoyl - 4-halophenol - 2-halophenol - 2-bromophenol - 4-bromophenol - Aryl alkyl ketone - Halobenzene - Bromobenzene - Phenol - Aryl halide - Aryl bromide - Monocyclic benzene moiety - Benzenoid - Vinylogous acid - Organobromide - Organohalogen compound - Organic oxide - Hydrocarbon derivative - 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）: 108.0 to 112.0°C
• 分子量: 293.940 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 293.871 Da
• Monoisotopic Mass: 291.873 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 184.000
• 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