2-Ethynyl-1,3-difluorobenzene - ≥95% , CAS No.381723-16-6

CAS: 381723-16-6 Cat. No.: E736373 Summenformel: C₈H₄F₂ Molekulargewicht: 138.117 EG-Nummer: 818-037-3 PubChem CID: 45079278

GRADE & PURITY ≥95%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Spezifikationen & Reinheit

≥95%

Storage

Store at 2-8°C,Argon charged

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=C1F)F
• IUPAC Name: 2-ethynyl-1,3-difluorobenzene
• InChIKey: BIFLARAADMSAQE-UHFFFAOYSA-N
• INCHI: 1S/C8H4F2/c1-2-6-7(9)4-3-5-8(6)10/h1,3-5H
• Isomere SMILES: C#CC1=C(C=CC=C1F)F
• PubChem CID: 45079278
• Molekulargewicht: 138.117

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Aryl fluorides Acetylides Organofluorides Hydrofluorocarbons Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Fluorobenzene - Aryl halide - Aryl fluoride - Acetylide - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as fluorobenzenes. These are compounds containing one or more fluorine atoms attached to a benzene ring.
• 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: 138.110 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 138.028 Da
• Monoisotopic Mass: 138.028 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 146.000
• 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

Referenzen

1. Qian Zhengyi, Han Guokang, Tan Yingjun, Ye Na, Wang Shuguang, Lin Zheng, Huang Qizheng, Gu Yu, Guo Hongyu, Liu Fei, Wang Kai, Li Lu, Shang Changshuai, Luo Mingchuan, Guo Shaojun.  (2025)  σ-π dative bond stabilizing copper active site drives CO2 electrocatalysis to hydrocarbon.  Nature Communications,      [PMID:41381480] [10.1038/s41467-025-66140-w]