4-Etinilfenilacetonitrilo - ≥95% , CAS No.351002-90-9

CAS: 351002-90-9 Cat. No.: E138707 Fórmula: C₁₀H₇N Peso molecular: 141.17 Número EC: 624-199-4

GRADE & PURITY ≥95%

Synonyms

DS-13894 | MFCD05664204 | (4-ethynylphenyl)acetonitrile | CZUBOLAETAAHLA-UHFFFAOYSA-N | 4-Ethynylbenzeneacetonitrile | 4-Ethynyl-benzeneacetonitrile | SCHEMBL350733 | AKOS015836153 | J-019896 | Benzeneacetonitrile, 4-ethynyl- | 2-(4-ethynylphenyl)acetonit

Storage

Conservar a -20°C

Shipped In

Hielera + almohadillas de hielo

Specifications

Sinónimos

DS-13894 | MFCD05664204 | (4-ethynylphenyl)acetonitrile | CZUBOLAETAAHLA-UHFFFAOYSA-N | 4-Ethynylbenzeneacetonitrile | 4-Ethynyl-benzeneacetonitrile | SCHEMBL350733 | AKOS015836153 | J-019896 | Benzeneacetonitrile, 4-ethynyl- | 2-(4-ethynylphenyl)acetonit

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Conservar a -20°C

Enviado en

Hielera + almohadillas de hielo

Pureza

≥95%

Nombres e identificadores

• Pubchem Sid: 508809334
• Sonrisas canónicas: C#CC1=CC=C(C=C1)CC#N
• IUPAC Name: 2-(4-ethynylphenyl)acetonitrile
• InChIKey: CZUBOLAETAAHLA-UHFFFAOYSA-N
• INCHI: 1S/C10H7N/c1-2-9-3-5-10(6-4-9)7-8-11/h1,3-6H,7H2
• Isómeros SMILES: C#CC1=CC=C(C=C1)CC#N
• Peso molecular: 141.17
• Reaxy-Rn: 7198299
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=7198299&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyl cyanides
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyl cyanides
• Alternative Parents: Nitriles Acetylides Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzyl-cyanide - Acetylide - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyl cyanides. These are organic compounds containing an acetonitrile with one hydrogen replaced by 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

Propiedades químicas y físicas

• Sensibilidad: Heat sensitive.
• Índice de refracción: 1.5630
• Punto de inflamación (°F): 230°F
• Punto de inflamación (°C): >110℃
• Peso molecular: 141.170 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 141.058 Da
• Monoisotopic Mass: 141.058 Da
• Topological Polar Surface Area: 23.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 204.000
• 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

Referencias

1. Qian-yong Cao, Ruming Jiang, Meiying Liu, Qing Wan, Dazhuang Xu, Jianwen Tian, Hongye Huang, Yuanqing Wen, Xiaoyong Zhang, Yen Wei.  (2017)  Preparation of AIE-active fluorescent polymeric nanoparticles through a catalyst-free thiol-yne click reaction for bioimaging applications.  Materials Science & Engineering C-Materials for Biological Applications,      [PMID:28866182] [10.1016/j.msec.2017.06.008]