N-Butylpyridinium hexafluorophosphate - ≥98% , CAS No.186088-50-6

CAS: 186088-50-6 Cat. No.: B101511 Molecular Weight: 281.18 EC Number: 678-079-1 PubChem CID: 2734176

GRADE & PURITY ≥98%

Synonyms

1-Butylpyridin-1-ium hexafluorophosphate(V) | 1-Butylpyridin-1-iumhexafluorophosphate(V) | NCGC00248761-01 | 1-butylpyridin-1-ium;hexafluorophosphate | DTXSID7047932 | MFCD03093297 | AS-10533 | CTMFVASPBJWPFC-UHFFFAOYSA-N | NCGC00258163-01 | CAS-186088-50

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

1-Butylpyridin-1-ium hexafluorophosphate(V) | 1-Butylpyridin-1-iumhexafluorophosphate(V) | NCGC00248761-01 | 1-butylpyridin-1-ium;hexafluorophosphate | DTXSID7047932 | MFCD03093297 | AS-10533 | CTMFVASPBJWPFC-UHFFFAOYSA-N | NCGC00258163-01 | CAS-186088-50

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488192496
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192496
• Canonical Smiles: CCCC[N+]1=CC=CC=C1.F[P-](F)(F)(F)(F)F
• IUPAC Name: 1-butylpyridin-1-ium;hexafluorophosphate
• InChIKey: CTMFVASPBJWPFC-UHFFFAOYSA-N
• INCHI: 1S/C9H14N.F6P/c1-2-3-7-10-8-5-4-6-9-10;1-7(2,3,4,5)6/h4-6,8-9H,2-3,7H2,1H3;/q+1;-1
• Isomeric SMILES: CCCC[N+]1=CC=CC=C1.F[P-](F)(F)(F)(F)F
• PubChem CID: 2734176
• Molecular Weight: 281.18
• Reaxy-Rn: 11148395

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Pyridinium derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Pyridinium derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyridinium derivatives
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinium - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyridinium derivatives. These are compounds containing a pyridinium ring, which is the cationic form of pyridine.
• 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

• Solubility: Solubility in Methanol almost transparency
• Melt Point(°C): 73.0-77.0℃
• Molecular Weight: 281.180 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 281.077 Da
• Monoisotopic Mass: 281.077 Da
• Topological Polar Surface Area: 3.900 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 138.000
• 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

XLogP3

References

1. You-Yu Wang, Li Song, Ze-Qi Dai, Jun-Chen Xu, Jian He, Wei Liu, Hang-Yan Shen, Wen-Xiang Chai.  (2021)  Synthesis, crystal structure, optoelectric properties and theoretical study of three perovskite-like iodobismuthate charge-transfer salts based on butylpyridinium.  JOURNAL OF SOLID STATE CHEMISTRY,      [PMID:] [10.1016/j.jssc.2021.122611]

2. Qiang Zhao, Hao Zhou, Weixiang Wu, Xiaoyun Wei, Shunli Jiang, Tong Zhou, Dayang Liu, Qing Lu.  (2017)  Sensitive electrochemical detection of tetrabromobisphenol A based on poly(diallyldimethylammonium chloride) modified graphitic carbon nitride-ionic liquid doped carbon paste electrode.  ELECTROCHIMICA ACTA,      [PMID:] [10.1016/j.electacta.2017.09.114]