(6-Carboxyhexyl)triphenylphosphonium bromide - ≥98% , CAS No.50889-30-0

CAS: 50889-30-0 Cat. No.: C1020320 Molecular Weight: 471.400

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)[P+](CCCCCCC(=O)O)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
• IUPAC Name: 6-carboxyhexyl(triphenyl)phosphanium;bromide
• InChIKey: IASRMNRQZIRYHM-UHFFFAOYSA-N
• INCHI: 1S/C25H27O2P.BrH/c26-25(27)20-12-1-2-13-21-28(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19H,1-2,12-13,20-21H2;1H
• Molecular Weight: 471.400

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Phenylphosphines and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylphosphines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylphosphines and derivatives
• Alternative Parents: Medium-chain fatty acids Monocarboxylic acids and derivatives Carboxylic acids Organophosphorus compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenylphosphine - Medium-chain fatty acid - Phenylphosphine - Fatty acid - Fatty acyl - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organophosphorus compound - Organooxygen compound - Carbonyl group - Organic bromide salt - Organic cation - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylphosphines and derivatives. These are compounds containing a phenylphosphine, which consists of phosphine substituent bound to a phenyl 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

• Molecular Weight: 471.400 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 470.101 Da
• Monoisotopic Mass: 470.101 Da
• Topological Polar Surface Area: 37.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 400.000
• 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