1-(2-Cyanoethyl)-2-ethyl-4-methylimidazole (contains 5-methyl isomer) - ≥70%(GC) , CAS No.23996-25-0

CAS: 23996-25-0 Cat. No.: C133754 Molecular Weight: 163.22 Beilstein Registry Number: 23(5)5,211 EC Number: 245-975-5

GRADE & PURITY ≥70%(GC)

Synonyms

3-(2-Ethyl-4-methyl-1H-imidazol-1-yl)propanenitrile;3-(2-Ethyl-4-methyl-1H-imidazol-1-yl)propanenitrile | AKOS015960592 | H11284 | FT-0638376 | DTXSID6066949 | 1-Cyanomethyl-2-ethyl-4-methylimidazole | 1H-Imidazole-1-propanenitrile, 2-ethyl-4-methyl- | 2-

Storage

Room temperature,Argon charged,Cool

Shipped In

Normal

Specifications

Synonyms

3-(2-Ethyl-4-methyl-1H-imidazol-1-yl)propanenitrile;3-(2-Ethyl-4-methyl-1H-imidazol-1-yl)propanenitrile | AKOS015960592 | H11284 | FT-0638376 | DTXSID6066949 | 1-Cyanomethyl-2-ethyl-4-methylimidazole | 1H-Imidazole-1-propanenitrile, 2-ethyl-4-methyl- | 2-

Specifications & Purity

≥70%(GC)

Storage

Room temperature, Argon charged, Cool

Shipped In

Normal

Purity

≥70%(GC)

Names and Identifiers

• Pubchem Sid: 488186615
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186615
• Canonical Smiles: CCC1=NC(=CN1CCC#N)C
• IUPAC Name: 3-(2-ethyl-4-methylimidazol-1-yl)propanenitrile
• InChIKey: UIDDPPKZYZTEGS-UHFFFAOYSA-N
• INCHI: 1S/C9H13N3/c1-3-9-11-8(2)7-12(9)6-4-5-10/h7H,3-4,6H2,1-2H3
• Isomeric SMILES: CCC1=NC(=CN1CCC#N)C
• WGK Germany: 3
• UN Number: 3276
• Packing Group: III
• Molecular Weight: 163.22
• Beilstein: 23(5)5,211
• Reaxy-Rn: 639180
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=639180&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Trisubstituted imidazoles
            • Level7 1,2,4-trisubstituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles - Trisubstituted imidazoles
• Direct Parent: 1,2,4-trisubstituted imidazoles
• Alternative Parents: N-substituted imidazoles Heteroaromatic compounds Nitriles Azacyclic compounds Organopnictogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1,2,4-trisubstituted-imidazole - N-substituted imidazole - Heteroaromatic compound - Azacycle - Nitrile - Carbonitrile - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 1,2,4-trisubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at positions 1, 2, and 3.
• 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: Air sensitive
• Refractive Index: 1.51
• Flash Point(°F): >230 °F
• Flash Point(°C): >110 °C
• Boil Point(°C): 245-246 °C
• Melt Point(°C): 11 °C
• Molecular Weight: 163.220 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 163.111 Da
• Monoisotopic Mass: 163.111 Da
• Topological Polar Surface Area: 41.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 181.000
• 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. Changxin Liu, Kaiyuan Zhao, Yuhang Fan, Yu Gao, Zhenghui Zhou, Mengze Li, Yunfei Gao, Zhitao Han, Minyi Xu, Xinxiang Pan.  (2021)  A flexible thermoelectric film based on Bi2Te3 for wearable applications.  Functional Materials Letters,      [PMID:] [10.1142/S1793604722510055]