1-Butyl-1-methylpyrrolidinium trifluoromethanesulfonate - ≥95%(T) , CAS No.367522-96-1

CAS: 367522-96-1 Cat. No.: B169944 Molecular Weight: 291.33 EC Number: 663-158-5

GRADE & PURITY ≥95%(T)

Synonyms

N-butyl,methylpyrrolidinium trifluoroacetate | D83195 | 1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate | 1-BUTYL-1-METHYLPYRROLIDINIUM TRIFLUOROMETHANESULFONATE | 1-butyl-1-methylpyrrolidinium triflate | 8643I9OAOY | 1-butyl-1-methylpyrrolidin

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

N-butyl, methylpyrrolidinium trifluoroacetate | D83195 | 1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate | 1-BUTYL-1-METHYLPYRROLIDINIUM TRIFLUOROMETHANESULFONATE | 1-butyl-1-methylpyrrolidinium triflate | 8643I9OAOY | 1-butyl-1-methylpyrrolidin

Specifications & Purity

≥95%(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%(T)

Names and Identifiers

• Pubchem Sid: 488197923
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197923
• Canonical Smiles: CCCC[N+]1(CCCC1)C.C(F)(F)(F)S(=O)(=O)[O-]
• IUPAC Name: 1-butyl-1-methylpyrrolidin-1-ium;trifluoromethanesulfonate
• InChIKey: WZJDNKTZWIOOJE-UHFFFAOYSA-M
• INCHI: 1S/C9H20N.CHF3O3S/c1-3-4-7-10(2)8-5-6-9-10;2-1(3,4)8(5,6)7/h3-9H2,1-2H3;(H,5,6,7)/q+1;/p-1
• Isomeric SMILES: CCCC[N+]1(CCCC1)C.C(F)(F)(F)S(=O)(=O)[O-]
• WGK Germany: 3
• Molecular Weight: 291.33
• Reaxy-Rn: 9820503
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9820503&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrrolidines
      • Subclass N-alkylpyrrolidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrrolidines
• Subclass: N-alkylpyrrolidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylpyrrolidines
• Alternative Parents: Tetraalkylammonium salts Azacyclic compounds Organopnictogen compounds Organic salts Hydrocarbon derivatives Amines
• Molecular Framework: Not available
• Substituents: N-alkylpyrrolidine - Tetraalkylammonium salt - Quaternary ammonium salt - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylpyrrolidines. These are compounds containing a pyrrolidine moiety that is substituted at the N1-position with an alkyl group. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.
• 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: Moisture sensitive.
• Refractive Index: 1.43
• Melt Point(°C): 4°C
• Molecular Weight: 291.330 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 291.112 Da
• Monoisotopic Mass: 291.112 Da
• Topological Polar Surface Area: 65.600 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 238.000
• 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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