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

CAS: 351002-90-9 Cat. No.: E138707 Molecular Weight: 141.17 EC Number: 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

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

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥95%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C#CC1=CC=C(C=C1)CC#N
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Heat sensitive.
• Refractive Index: 1.5630
• Flash Point(°F): 230°F
• Flash Point(°C): >110℃
• Molecular Weight: 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

References

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]