5'-クロロ-2'-ヒドロキシ-3'-ニトロアセトフェノン - ≥98% , CAS No.84942-40-5

CAS: 84942-40-5 Cat. No.: C153949 分子式: C₈H₆ClNO₄ 分子量: 215.59 EC番号: 617-643-3

グレード＆純度 ≥98%

Synonyms

2-acetyl-4-chloro-6-nitrophenol|2-Acetyl-6-nitro-4-chloro phenol|5 inverted exclamation mark -Chloro-2 inverted exclamation mark -hydroxy-3 inverted exclamation mark -nitroacetophenone|2-ACETYL-6-NITRO-4-CHLOROPHENOL|5-chloro-3-nitro-2-hydroxyacetophenone|1-(5-chloro-2-hydroxy-3-nitrophenyl)ethan-1-one|1-(5-chloro-2-hydroxy-3-nitrophenyl)ethanone|5'-chloro-2'-hydroxy-3'-nitro acetophenone|Benzoic acid,5-chloro-2-hydroxy-3-nitro-|Ethanone, 1-(5-chloro-2-hydroxy-3-nitrophenyl)-|5'-Chloro-2'-hydroxy-3'-nitroacetophenone

Storage

Room temperature

Shipped In

ノーマル

概要

5′-クロロ-2′-ヒドロキシ-3′-ニトロアセトフェノン（5-chloro-3-nitro-2-hydroxyacetophenone）はオルトヒドロキシアリールケトンのニトロ誘導体である。その結晶構造はX線回折によって研究されている。2-アミノ安息香酸(アントラニル酸)と錯体を形成し、その中でニトロ基が約40℃で回転する。

仕様

同義語

2-acetyl-4-chloro-6-nitrophenol | 2-Acetyl-6-nitro-4-chloro phenol | 5 inverted exclamation mark -Chloro-2 inverted exclamation mark -hydroxy-3 inverted exclamation mark -nitroacetophenone | 2-ACETYL-6-NITRO-4-CHLOROPHENOL | 5-chloro-3-nitro-2-hydroxyacetophenone | 1-(5-chloro-2-hydroxy-3-nitrophenyl)ethan-1-one | 1-(5-chloro-2-hydroxy-3- もっと見る

仕様と純度

≥98%

保管条件

Room temperature

入荷

ノーマル

純度

≥98%

名前と識別子

パブケム・シド

504759870

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/504759870

カノニカル・スマイル

CC(=O)C1=C(C(=CC(=C1)Cl)[N+](=O)[O-])O

IUPAC Name

1-(5-chloro-2-hydroxy-3-nitrophenyl)ethanone

InChIKey

IUNBIQBAYUBIFD-UHFFFAOYSA-N

INCHI

1S/C8H6ClNO4/c1-4(11)6-2-5(9)3-7(8(6)12)10(13)14/h2-3,12H,1H3

異性体SMILES

CC(=O)C1=C(C(=CC(=C1)Cl)[N+](=O)[O-])O

WGKドイツ

3

分子量

215.59

Reaxy-Rn

2561189

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2561189&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: Nitrophenols Acetophenones Nitrobenzenes Aryl alkyl ketones P-chlorophenols Benzoyl derivatives Nitroaromatic compounds Chlorobenzenes Aryl chlorides Vinylogous acids Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organochlorides Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Nitrophenol - Acetophenone - Nitrobenzene - Nitroaromatic compound - Benzoyl - 4-halophenol - 4-chlorophenol - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Phenol - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Vinylogous acid - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Organochloride - Organonitrogen compound - Organohalogen compound - 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）: 132-135 °C
• 分子量: 215.590 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 214.999 Da
• Monoisotopic Mass: 214.999 Da
• Topological Polar Surface Area: 83.100 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 252.000
• 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