1-(2-Fluoro-4-nitrophenyl)ethanone - ≥98% , CAS No.866579-96-6

CAS: 866579-96-6 Cat. No.: E736396 分子式: C₈H₆FNO₃ 分子量: 183.14 EC番号: 886-588-7 PubChem CID: 11644034

GRADE & PURITY ≥98%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

仕様と純度

≥98%

保管条件

Store at 2-8°C,Desiccated

入荷

Wet ice

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

純度

≥98%

製品の性質

ALogP

1.5

名前と識別子

カノニカル・スマイル

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

IUPAC Name

1-(2-fluoro-4-nitrophenyl)ethanone

InChIKey

LBEGSSDPGNYHQI-UHFFFAOYSA-N

INCHI

1S/C8H6FNO3/c1-5(11)7-3-2-6(10(12)13)4-8(7)9/h2-4H,1H3

異性体SMILES

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

PubChem CID

11644034

分子量

183.14

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 Nitrobenzenes Aryl alkyl ketones Benzoyl derivatives Nitroaromatic compounds Fluorobenzenes Aryl fluorides Vinylogous halides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Organofluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Acetophenone - Nitrobenzene - Nitroaromatic compound - Benzoyl - Aryl alkyl ketone - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Vinylogous halide - C-nitro compound - Organic nitro compound - Organic oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic salt - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - 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

• 分子量: 183.140 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 183.033 Da
• Monoisotopic Mass: 183.033 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