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 Peso molecular: 163.22 Beilstein Registry Number: 23(5)5,211 Número EC: 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

Sinónimos

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-

Especificaciones y pureza

≥70%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged, Cool

Enviado en

Normal

Pureza

≥70%(GC)

Nombres e identificadores

• Pubchem Sid: 488186615
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488186615
• Sonrisas canónicas: 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
• Isómeros SMILES: CCC1=NC(=CN1CCC#N)C
• WGK Alemania: 3
• Número ONU: 3276
• Grupo de embalaje: III
• Peso molecular: 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
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Trisubstituted imidazoles
            • Level7 1,2,4-trisubstituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• Sensibilidad: Air sensitive
• Índice de refracción: 1.51
• Punto de inflamación (°F): >230 °F
• Punto de inflamación (°C): >110 °C
• Punto de ebullición (°C): 245-246 °C
• Punto de fusión (°C): 11 °C
• Peso molecular: 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

Referencias

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]