1-Carbobenzoxy-3-methylimidazolium Trifluoromethanesulfonate - ≥98% , CAS No.163080-99-7

CAS: 163080-99-7 Cat. No.: C153696 Peso molecular: 366.31 Número EC: 691-474-3

GRADE & PURITY ≥98%

Synonyms

C2420 | MFCD20265581 | 1-((benzyloxy)carbonyl)-3-methyl-1H-imidazol-3-iumtrifluoromethanesulfonate | benzyl 3-methylimidazol-3-ium-1-carboxylate;trifluoromethanesulfonate | 1-Cbz-3-methylimidazolium Triflate | D89515 | DTXSID70474476 | ICFSDLPZJDDPHP-UHFF

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

C2420 | MFCD20265581 | 1-((benzyloxy)carbonyl)-3-methyl-1H-imidazol-3-iumtrifluoromethanesulfonate | benzyl 3-methylimidazol-3-ium-1-carboxylate;trifluoromethanesulfonate | 1-Cbz-3-methylimidazolium Triflate | D89515 | DTXSID70474476 | ICFSDLPZJDDPHP-UHFF

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C[N+]1=CN(C=C1)C(=O)OCC2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: benzyl 3-methylimidazol-3-ium-1-carboxylate;trifluoromethanesulfonate
• InChIKey: ICFSDLPZJDDPHP-UHFFFAOYSA-M
• INCHI: 1S/C12H13N2O2.CHF3O3S/c1-13-7-8-14(10-13)12(15)16-9-11-5-3-2-4-6-11;2-1(3,4)8(5,6)7/h2-8,10H,9H2,1H3;(H,5,6,7)/q+1;/p-1
• Isómeros SMILES: C[N+]1=CN(C=C1)C(=O)OCC2=CC=CC=C2.C(F)(F)(F)S(=O)(=O)[O-]
• Peso molecular: 366.31
• Reaxy-Rn: 8954705
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8954705&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Benzyloxycarbonyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzyloxycarbonyls
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzyloxycarbonyls
• Alternative Parents: Trifluoromethanesulfonates Carbonylimidazoles N-substituted imidazoles Sulfonyls Organosulfonic acids Heteroaromatic compounds Methanesulfonates Trihalomethanes Azacyclic compounds Alkyl fluorides Organic oxides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organooxygen compounds Organic cations
• Molecular Framework: Not available
• Substituents: Benzyloxycarbonyl - Trifluoromethanesulfonate - Imidazole-1-carbonyl group - N-substituted imidazole - Azole - Imidazole - Methanesulfonate - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Alkanesulfonic acid - Heteroaromatic compound - Trihalomethane - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Halomethane - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Alkyl halide - Alkyl fluoride - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic cation - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl 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

Propiedades químicas y físicas

• Solubilidad: Soluble in water
• Peso molecular: 366.310 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 366.05 Da
• Monoisotopic Mass: 366.05 Da
• Topological Polar Surface Area: 101.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 384.000
• 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: 2

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