2-Ethynyl-1-fluoro-4-nitrobenzene - ≥95% , CAS No.343866-99-9

CAS: 343866-99-9 Cat. No.: E727030 分子式: C₈H₄FNO₂ 分子量: 165.12 PubChem CID: 12687361

グレード＆純度 ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

仕様

仕様と純度

≥95%

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

≥95%

Product Line

E727030-250mg

名前と識別子

カノニカル・スマイル

C#CC1=C(C=CC(=C1)[N+](=O)[O-])F

IUPAC Name

2-ethynyl-1-fluoro-4-nitrobenzene

InChIKey

MUUOIQZAFWYPBG-UHFFFAOYSA-N

INCHI

1S/C8H4FNO2/c1-2-6-5-7(10(11)12)3-4-8(6)9/h1,3-5H

異性体SMILES

C#CC1=C(C=CC(=C1)[N+](=O)[O-])F

代替CAS番号

343866-99-9

PubChem CID

12687361

分子量

165.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 分類 Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Fluorobenzenes Aryl fluorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Acetylides Organopnictogen compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - C-nitro compound - Organic nitro compound - Acetylide - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Organic oxygen compound - Organopnictogen compound - Aromatic homomonocyclic compound
• 説明: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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: 165.120 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 165.023 Da
• Monoisotopic Mass: 165.023 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 227.000
• 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