Tributyl-n-octylphosphonium Bromide - ≥98%(T) , CAS No.57702-65-5

CAS: 57702-65-5 Cat. No.: T162758 Molecular Weight: 395.45 EC Number: 678-327-9 PubChem CID: 22667357

GRADE & PURITY ≥98%(T)

Synonyms

Phosphonium, tributyloctyl-, bromide | tributyl(octyl)phosphanium;bromide | Tributyl(octyl)phosphoniumbromide | Tributyl-n-octylphosphonium Bromide | MFCD04038147 | n-Octyltributylphosphonium Bromide | TRIBUTYL(OCTYL)PHOSPHANIUM BROMIDE | SCHEMBL1023018 |

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Synonyms

Phosphonium, tributyloctyl-, bromide | tributyl(octyl)phosphanium;bromide | Tributyl(octyl)phosphoniumbromide | Tributyl-n-octylphosphonium Bromide | MFCD04038147 | n-Octyltributylphosphonium Bromide | TRIBUTYL(OCTYL)PHOSPHANIUM BROMIDE | SCHEMBL1023018 |

Specifications & Purity

≥98%(T)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

• Pubchem Sid: 504769273
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504769273
• Canonical Smiles: CCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-]
• IUPAC Name: tributyl(octyl)phosphanium;bromide
• InChIKey: UJMLRSWRUXXZEW-UHFFFAOYSA-M
• INCHI: 1S/C20H44P.BrH/c1-5-9-13-14-15-16-20-21(17-10-6-2,18-11-7-3)19-12-8-4;/h5-20H2,1-4H3;1H/q+1;/p-1
• Isomeric SMILES: CCCCCCCC[P+](CCCC)(CCCC)CCCC.[Br-]
• PubChem CID: 22667357
• Molecular Weight: 395.45
• Reaxy-Rn: 11181089

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organophosphorus compounds
    • Class Tetraalkylphosphonium compounds

• Kingdom: Organic compounds
• Superclass: Organophosphorus compounds
• Class: Tetraalkylphosphonium compounds
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetraalkylphosphonium compounds
• Alternative Parents: Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Tetraalkylphosphonium compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organic cation - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as tetraalkylphosphonium compounds. These are organophosphorus compounds that contain a tetravalent phosphorus atom substituted to four alkyl chains.
• 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: Hygroscopic
• Melt Point(°C): 25 °C
• Molecular Weight: 395.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 16
• Exact Mass: 394.236 Da
• Monoisotopic Mass: 394.236 Da
• Topological Polar Surface Area: 0.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 178.000
• 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. Wenbao Ma, Chen Chen, Kang Kong, Qifeng Dong, Kun Li, Mingming Yuan, Difan Li, Zhenshan Hou.  (2017)  Peroxotantalate-Based Ionic Liquid Catalyzed Epoxidation of Allylic Alcohols with Hydrogen Peroxide.  CHEMISTRY-A EUROPEAN JOURNAL,  23  (30): (7287-7296).  [PMID:28378418] [10.1002/chem.201605661]