4'-Chloro-2'-nitroacetophenone - ≥97% , CAS No.23082-51-1

CAS: 23082-51-1 Cat. No.: C405507 分子式: C₈H₆ClNO₃ 分子量: 199.59 EC番号: 834-600-6

GRADE & PURITY ≥97%

Synonyms

DS-13136 | AC-19858 | 4 inverted exclamation mark -Chloro-2 inverted exclamation mark -nitroacetophenone | YAA08251 | PUUYGMZERWRIDS-UHFFFAOYSA-N | 1-(4-Chloro-2-nitrophenyl)ethanone | 1-(4-chloro-2-nitro-phenyl)-ethanone | AKOS016001239 | DTXSID90505478

Storage

Room temperature

Specifications

同義語

DS-13136 | AC-19858 | 4 inverted exclamation mark -Chloro-2 inverted exclamation mark -nitroacetophenone | YAA08251 | PUUYGMZERWRIDS-UHFFFAOYSA-N | 1-(4-Chloro-2-nitrophenyl)ethanone | 1-(4-chloro-2-nitro-phenyl)-ethanone | AKOS016001239 | DTXSID90505478

仕様と純度

≥97%

保管条件

Room temperature

純度

≥97%

名前と識別子

• パブケム・シド: 488198196
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/488198196
• カノニカル・スマイル: CC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]
• IUPAC Name: 1-(4-chloro-2-nitrophenyl)ethanone
• InChIKey: PUUYGMZERWRIDS-UHFFFAOYSA-N
• INCHI: 1S/C8H6ClNO3/c1-5(11)7-3-2-6(9)4-8(7)10(12)13/h2-4H,1H3
• 異性体SMILES: CC(=O)C1=C(C=C(C=C1)Cl)[N+](=O)[O-]
• 分子量: 199.59
• Reaxy-Rn: 3082991
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3082991&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: Nitrobenzenes Acetophenones Nitroaromatic compounds Benzoyl derivatives Aryl alkyl ketones Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organochlorides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Chlorobenzene - Halobenzene - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic salt - Organonitrogen compound - Hydrocarbon derivative - Organic nitrogen compound - Organic oxide - Organohalogen compound - Organochloride - Organic cation - 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

• 沸点（°C）: 157 °C/9 mmHg
• 融点（°C）: 57 °C
• 分子量: 199.590 g/mol
• XLogP3: 2.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 199.004 Da
• Monoisotopic Mass: 199.004 Da
• Topological Polar Surface Area: 62.900 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 226.000
• 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