1,3-Bis(2,6-diisopropylphenyl)imidazolium-2-carboxylate - ≥98% , CAS No.917604-39-8

CAS: 917604-39-8 Cat. No.: B405301 Peso molecular: 432.61 Número EC: 834-704-1

GRADE & PURITY ≥98%

Synonyms

T71456 | DTXSID00580837 | 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate | SCHEMBL16909944 | B5603 | 1,3-Bis[2,6-di(propan-2-yl)phenyl]-1H-imidazol-3-ium-2-carboxylate | IPr.CO2 | MFCD31618109 | 1,3-bis(2,6-diisopropylphenyl)imidazolium-2-

Storage

Protected from light,Argon charged,Room temperature

Shipped In

Normal

Specifications

Sinónimos

T71456 | DTXSID00580837 | 1, 3-bis[2, 6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate | SCHEMBL16909944 | B5603 | 1, 3-Bis[2, 6-di(propan-2-yl)phenyl]-1H-imidazol-3-ium-2-carboxylate | IPr.CO2 | MFCD31618109 | 1, 3-bis(2, 6-diisopropylphenyl)imidazolium-2-

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Protected from light, Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2C(=O)[O-])C3=C(C=CC=C3C(C)C)C(C)C
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-carboxylate
• InChIKey: YJFHWSQOLOIECF-UHFFFAOYSA-N
• INCHI: 1S/C28H36N2O2/c1-17(2)21-11-9-12-22(18(3)4)25(21)29-15-16-30(27(29)28(31)32)26-23(19(5)6)13-10-14-24(26)20(7)8/h9-20H,1-8H3
• Isómeros SMILES: CC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2C(=O)[O-])C3=C(C=CC=C3C(C)C)C(C)C
• Peso molecular: 432.61
• Reaxy-Rn: 9656270
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9656270&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Phenylpropanes Cumenes Imidazolyl carboxylic acids and derivatives N-substituted imidazoles Heteroaromatic compounds Carboxylic acid salts Carboxylic acids Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Cumene - Phenylpropane - Imidazolyl carboxylic acid derivative - N-substituted imidazole - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Carboxylic acid - Azacycle - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organic nitrogen compound - Organic zwitterion - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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: Light & Moisture sensitive
• Punto de fusión (°C): 198 °C(dec.)
• Peso molecular: 432.600 g/mol
• XLogP3: 8.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 432.278 Da
• Monoisotopic Mass: 432.278 Da
• Topological Polar Surface Area: 48.900 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 533.000
• 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