2-ブロモ-2',4'-ジヒドロキシアセトフェノン - ≥97% , CAS No.2491-39-6

CAS: 2491-39-6 Cat. No.: B151943 分子式: C₈H₇BrO₃ 分子量: 231.05 EC番号: 623-867-2

グレード＆純度 ≥97%

Synonyms

4-(ブロモアセチル)レゾルシノール｜2,4-DIHYDROXYPHENACYL BROMIDE

Storage

室温、アルゴンチャージ

Shipped In

ノーマル

仕様

同義語

4-(ブロモアセチル)レゾルシノール｜2,4-DIHYDROXYPHENACYL BROMIDE

仕様と純度

≥97%

保管条件

室温、アルゴンチャージ

入荷

ノーマル

純度

≥97%

名前と識別子

パブケム・シド

528757066

カノニカル・スマイル

C1=CC(=C(C=C1O)O)C(=O)CBr

IUPAC Name

2-bromo-1-(2,4-dihydroxyphenyl)ethanone

InChIKey

RAULLGKGLGXMOM-UHFFFAOYSA-N

INCHI

1S/C8H7BrO3/c9-4-8(12)6-2-1-5(10)3-7(6)11/h1-3,10-11H,4H2

異性体SMILES

C1=CC(=C(C=C1O)O)C(=O)CBr

WGKドイツ

3

分子量

231.05

Reaxy-Rn

2440341

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2440341&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: Resorcinols Benzoyl derivatives Aryl alkyl ketones 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Alpha-haloketones Organobromides Organic oxides Hydrocarbon derivatives Alkyl bromides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Resorcinol - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Benzenoid - Monocyclic benzene moiety - Alpha-haloketone - Vinylogous acid - Organic oxide - Hydrocarbon derivative - Organobromide - Organohalogen compound - Alkyl halide - Alkyl bromide - 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: air sensitive ,Moisture sensitive
• 融点（°C）: 128-132°C
• 分子量: 231.040 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 229.958 Da
• Monoisotopic Mass: 229.958 Da
• Topological Polar Surface Area: 57.500 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 172.000
• 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