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

CAS: 351002-90-9 Cat. No.: E470034 분자식: C₁₀H₇N 분자량: 141.17 EC 번호: 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

개요

Application：

It is used as pharmaceutical intermediate.

Specifications

동의어

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

사양 및 순도

≥97%

보관 조건

Protected from light,Store at -20°C

배송

Ice chest + Ice pads

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순수함

≥97%

이름과 식별자

• Pubchem Sid: 504768025
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504768025
• 정식 스마일: 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
• 이성체 SMILES: C#CC1=CC=C(C=C1)CC#N
• 분자량: 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
    • 분류 Benzene and substituted derivatives
      • Subclass Benzyl cyanides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: 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
• 설명: 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

화학 및 물리적 특성

• 감도: Moisture sensitive; Light sensitive
• 굴절률: 1.5630
• 발화점(°F): 230°F
• 발화점(°C): >110℃
• 분자량: 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

참고 문헌

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]