4-Ethynyl-1-fluoro-2-methylbenzene - ≥97% , CAS No.351002-93-2

CAS: 351002-93-2 Cat. No.: E331048 Fórmula: FC₆H₃(CH₃)C≡CH Peso molecular: 134.15 Número CE: 625-006-6

GRADE & PURITY ≥97%

Synonyms

GSGKOWLZNQXGAI-UHFFFAOYSA-N | 1-Ethynyl-4-fluoro-3-methyl-benzene | 4-Ethynyl-1-fluoro-2-methylbenzene | 4-ethynyl-1-fluoro-2-methyl-Benzene | DTXSID30584121 | 2-AMINO-2-(1-METHYLCYCLOPROPYL)PROPIONICACID | 4-Ethynyl-1-fluoro-2-methylbenzene, 97% | J-0198

Storage

Store at 2-8°C

Shipped In

Wet ice

Visão geral

Product description：

4-Ethynyl-1-fluoro-2-methylbenzene has been reported to afford 1,4-disubstituted 1,2,3-triazole on reaction with azide under typical Cu(I)-catalyzed azide alkyne cycloaddition (CuAAC) conditions.

Specifications

Sinónimos

GSGKOWLZNQXGAI-UHFFFAOYSA-N | 1-Ethynyl-4-fluoro-3-methyl-benzene | 4-Ethynyl-1-fluoro-2-methylbenzene | 4-ethynyl-1-fluoro-2-methyl-Benzene | DTXSID30584121 | 2-AMINO-2-(1-METHYLCYCLOPROPYL)PROPIONICACID | 4-Ethynyl-1-fluoro-2-methylbenzene, 97% | J-0198

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

Pubchem Sid

504768240

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504768240

Sorrisos canónicos

CC1=C(C=CC(=C1)C#C)F

IUPAC Name

4-ethynyl-1-fluoro-2-methylbenzene

InChIKey

GSGKOWLZNQXGAI-UHFFFAOYSA-N

INCHI

1S/C9H7F/c1-3-8-4-5-9(10)7(2)6-8/h1,4-6H,2H3

SMILES isoméricas

CC1=C(C=CC(=C1)C#C)F

WGK Alemanha

3

Número UN

1993

Grupo de embalagem

III

Peso molecular

134.15

Reaxy-Rn

10334786

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=10334786&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorobenzenes
• Alternative Parents: Toluenes Aryl fluorides Acetylides Organofluorides Hydrofluorocarbons Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Toluene - Fluorobenzene - Aryl halide - Aryl fluoride - Acetylide - Hydrofluorocarbon - Hydrocarbon derivative - Organofluoride - Organohalogen compound - Aromatic homomonocyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Ponto de inflamação (°F): 98.6 °F
• Ponto de inflamação (°C): 37 °C
• Ponto de ebulição (°C): 169 - 170° C
• Peso molecular: 134.150 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 134.053 Da
• Monoisotopic Mass: 134.053 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 10
• Formal Charge: 0
• Complexity: 153.000
• 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