N-Butylpyridinium bromide - ≥99% , CAS No.874-80-6

CAS: 874-80-6 Cat. No.: B102654 Molecular Weight: 216.12 EC Number: 628-966-4

GRADE & PURITY ≥99%

Synonyms

N-n-butylpyridinium bromide | N-Butylpyridiniumbromide | 1-butylpyridin-1-ium bromide | Q27894568 | MFCD00671496 | Pyridinium, 1-butyl-, bromide | Q-102716 | 1-Butylpyridinium bromide | SCHEMBL382846 | CAS-874-80-6 | A842237 | B1743 | 1-butylpyridin-1-ium

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

N-n-butylpyridinium bromide | N-Butylpyridiniumbromide | 1-butylpyridin-1-ium bromide | Q27894568 | MFCD00671496 | Pyridinium, 1-butyl-, bromide | Q-102716 | 1-Butylpyridinium bromide | SCHEMBL382846 | CAS-874-80-6 | A842237 | B1743 | 1-butylpyridin-1-ium

Specifications & Purity

≥99%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 504761090
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761090
• Canonical Smiles: CCCC[N+]1=CC=CC=C1.[Br-]
• IUPAC Name: 1-butylpyridin-1-ium;bromide
• InChIKey: KVBQNFMTEUEOCD-UHFFFAOYSA-M
• INCHI: 1S/C9H14N.BrH/c1-2-3-7-10-8-5-4-6-9-10;/h4-6,8-9H,2-3,7H2,1H3;1H/q+1;/p-1
• Isomeric SMILES: CCCC[N+]1=CC=CC=C1.[Br-]
• WGK Germany: 3
• Molecular Weight: 216.12
• Reaxy-Rn: 3726159
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3726159&ln=

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 bromide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyridinium - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic bromide salt - 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

• Sensitivity: Moisture sensitive
• Melt Point(°C): 104-107°C
• Molecular Weight: 216.120 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 215.031 Da
• Monoisotopic Mass: 215.031 Da
• Topological Polar Surface Area: 3.900 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 74.800
• 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. Haiming Cheng, Xudong Hu, Chi Cao, Xiaoming Li, Renguo Xie, Dayang Wang, Wensheng Yang, Ying Zhang.  (2023)  Zero-dimensional hybrid zinc halide scintillators with efficient blue light emission for X-ray imaging.  JOURNAL OF ALLOYS AND COMPOUNDS,      [PMID:] [10.1016/j.jallcom.2023.171950]

2. Jiale Yang, Chen Fan, Gang Tang, Wenbing Zhang, Hongqiang Dong, You Liang, Yanfei Wang, Mingqiang Zou, Yongsong Cao.  (2018)  Relationship between the Structure of Ionic Liquid and Its Enrichment Ability To Trace Fungicides from an Environmental Water Sample.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:30133274] [10.1021/acs.jafc.8b03244]

3. Hao Wang, Xintong Zhang, Zhencai Zhang, Yiwen Zhang, Zhao Yang, Wentao Zhang, Chunshan Li, Fei Xu.  (2025)  Quantum-Chemically Guided Insights on Ionic Liquid Catalysts for Biobased Polycarbonate Synthesis─Mechanistic Exploration and Cation-Functionalized Optimization.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.4c10922]