4-Ethynylphenylacetonitrile - ≥97% , CAS No.351002-90-9

CAS: 351002-90-9 Cat. No.: E470034 分子式: C₁₀H₇N 分子量: 141.17 EC番号: 624-199-4

GRADE & PURITY ≥97%

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

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Application：

It is used as pharmaceutical intermediate.

Specifications

同義語

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

仕様と純度

≥97%

保管条件

Protected from light,Store at -20°C

入荷

Ice chest + Ice pads

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

≥97%

名前と識別子

• パブケム・シド: 504768025
• パブケム・シド・ウル: https://pubchem.ncbi.nlm.nih.gov/substance/504768025
• カノニカル・スマイル: 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
• 異性体SMILES: C#CC1=CC=C(C=C1)CC#N
• 分子量: 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
    • 分類 Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 感度: Moisture sensitive; Light sensitive
• 屈折率: 1.5630
• 引火点（°F）: 230°F
• 引火点（°C）: >110℃
• 分子量: 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

参考文献

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]