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

CAS: 343866-99-9 Cat. No.: E727030 Summenformel: C₈H₄FNO₂ Molekulargewicht: 165.12 PubChem CID: 12687361

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Desiccated

Verschickt in

Wet ice

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥95%

Namen und Kennungen

• Kanonisches Lächeln: 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
• Isomere SMILES: C#CC1=C(C=CC(=C1)[N+](=O)[O-])F
• Alternative CAS-Nummer: 343866-99-9
• PubChem CID: 12687361
• Molekulargewicht: 165.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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