(3-Benzyloxypropyl)triphenylphosphonium bromide - ≥97% , CAS No.54314-85-1

CAS: 54314-85-1 Cat. No.: B341757 Molecular Weight: 491.4 EC Number: 628-720-6

GRADE & PURITY ≥97%

Synonyms

MFCD00191781 | triphenyl(3-phenylmethoxypropyl)phosphanium;bromide | [3-(Benzyloxy)propyl]triphenylphosphoniumBromide | DWYCJWXMZGVGJV-UHFFFAOYSA-M | SY024113 | 3-Benzyloxypropyltriphenylphosphonium Bromide | DTXSID90448639 | AKOS015913243 | (3-(benzyloxy

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

MFCD00191781 | triphenyl(3-phenylmethoxypropyl)phosphanium;bromide | [3-(Benzyloxy)propyl]triphenylphosphoniumBromide | DWYCJWXMZGVGJV-UHFFFAOYSA-M | SY024113 | 3-Benzyloxypropyltriphenylphosphonium Bromide | DTXSID90448639 | AKOS015913243 | (3-(benzyloxy

Specifications & Purity

≥97%

Storage

Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488196939
• Canonical Smiles: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]
• IUPAC Name: triphenyl(3-phenylmethoxypropyl)phosphanium;bromide
• InChIKey: DWYCJWXMZGVGJV-UHFFFAOYSA-M
• INCHI: 1S/C28H28OP.BrH/c1-5-14-25(15-6-1)24-29-22-13-23-30(26-16-7-2-8-17-26,27-18-9-3-10-19-27)28-20-11-4-12-21-28;/h1-12,14-21H,13,22-24H2;1H/q+1;/p-1
• Isomeric SMILES: C1=CC=C(C=C1)COCCC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]
• WGK Germany: 3
• Molecular Weight: 491.4
• Reaxy-Rn: 4633984
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4633984&ln=

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: Benzylethers Dialkyl ethers Organophosphorus compounds Organic bromide salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenylphosphine - Benzylether - Phenylphosphine - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organophosphorus compound - Organooxygen compound - 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

• Solubility: Soluble in methanol (10 mg/ml).
• Melt Point(°C): 153-154° C (lit.)
• Molecular Weight: 491.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 490.106 Da
• Monoisotopic Mass: 490.106 Da
• Topological Polar Surface Area: 9.200 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 408.000
• 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