1-Butyl-4-methylpyridinium Chloride - ≥98% , CAS No.112400-86-9

CAS: 112400-86-9 Cat. No.: B120508 Molecular Weight: 185.7 Beilstein Registry Number: 20(4)2743 EC Number: 627-899-8

GRADE & PURITY ≥98%

Synonyms

1-BUTYL-4-METHYLPYRIDIN-1-IUM CHLORIDE | FT-0690995 | 1-Butyl-4-picolinium chloride | Tox21_202685 | Pyridinium, 1-butyl-4-methyl-, chloride (1:1) | UNII-O98T3677PA | DTXCID8028476 | 4MBPCl | 5-[(1E)-2-nitroethenyl)-1,3-benzodioxole | Q27291535 | S11229 |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

1-BUTYL-4-METHYLPYRIDIN-1-IUM CHLORIDE | FT-0690995 | 1-Butyl-4-picolinium chloride | Tox21_202685 | Pyridinium, 1-butyl-4-methyl-, chloride (1:1) | UNII-O98T3677PA | DTXCID8028476 | 4MBPCl | 5-[(1E)-2-nitroethenyl)-1, 3-benzodioxole | Q27291535 | S11229 |

Specifications & Purity

≥98%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488197127
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488197127
• Canonical Smiles: CCCC[N+]1=CC=C(C=C1)C.[Cl-]
• IUPAC Name: 1-butyl-4-methylpyridin-1-ium;chloride
• InChIKey: YTSDTJNDMGOTFN-UHFFFAOYSA-M
• INCHI: 1S/C10H16N.ClH/c1-3-4-7-11-8-5-10(2)6-9-11;/h5-6,8-9H,3-4,7H2,1-2H3;1H/q+1;/p-1
• Isomeric SMILES: CCCC[N+]1=CC=C(C=C1)C.[Cl-]
• Alternate CAS: 343952-32-9
• Molecular Weight: 185.7
• Beilstein: 20(4)2743
• Reaxy-Rn: 3734338
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3734338&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Methylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Methylpyridines
• Alternative Parents: Pyridinium derivatives Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic chloride salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Methylpyridine - Pyridinium - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic chloride salt - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl 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

Chemical and Physical Properties

• Solubility: Soluble in water
• Sensitivity: Hygroscopic
• Melt Point(°C): 160°C
• Molecular Weight: 185.690 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 185.097 Da
• Monoisotopic Mass: 185.097 Da
• Topological Polar Surface Area: 3.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 93.000
• 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. Chang Liu, Yun-Peng An, Jing Yang, Bian-Bian Guo, Hao-Hao Yu, Zhi-Kang Xu.  (2020)  Osmotic pressure as driving force for recovering ionic liquids from aqueous solutions.  JOURNAL OF MEMBRANE SCIENCE,      [PMID:] [10.1016/j.memsci.2020.117835]