2-(1,3-Dioxolan-2-yl)ethyltriphenylphosphonium Bromide - ≥97% , CAS No.86608-70-0

CAS: 86608-70-0 Cat. No.: D136915 Molecular Weight: 443.32 Beilstein Registry Number: 5209370 EC Number: 617-894-9

GRADE & PURITY ≥97%

Synonyms

(2-(1,3-Dioxolan-2-yl)ethyl)triphenylphosphoniumbromide | 2-(1,3-Dioxolan-2-yl)ethyltriphenylphosphonium bromide, 97% | ZCJKBPSRKLHANV-UHFFFAOYSA-M | [2-(1,3-dioxolan-2-yl)ethyl] triphenylphosphonium bromide | MFCD00075119 | Phosphonium, (2-(1,3-dioxolan-

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

Reactant for: Wittig olefination Preparationof ligands for histamine receptor binding with H3/H4 subtype selectivity Preparation of dual inhibitors of phosphodiesterase-4 and serotonin reuptake

Specifications

Synonyms

(2-(1, 3-Dioxolan-2-yl)ethyl)triphenylphosphoniumbromide | 2-(1, 3-Dioxolan-2-yl)ethyltriphenylphosphonium bromide, 97% | ZCJKBPSRKLHANV-UHFFFAOYSA-M | [2-(1, 3-dioxolan-2-yl)ethyl] triphenylphosphonium bromide | MFCD00075119 | Phosphonium, (2-(1, 3-dioxolan-

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504761038
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504761038
• Canonical Smiles: C1COC(O1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]
• IUPAC Name: 2-(1,3-dioxolan-2-yl)ethyl-triphenylphosphanium;bromide
• InChIKey: ZCJKBPSRKLHANV-UHFFFAOYSA-M
• INCHI: 1S/C23H24O2P.BrH/c1-4-10-20(11-5-1)26(21-12-6-2-7-13-21,22-14-8-3-9-15-22)19-16-23-24-17-18-25-23;/h1-15,23H,16-19H2;1H/q+1;/p-1
• Isomeric SMILES: C1COC(O1)CC[P+](C2=CC=CC=C2)(C3=CC=CC=C3)C4=CC=CC=C4.[Br-]
• WGK Germany: 2
• Molecular Weight: 443.32
• Beilstein: 5209370
• Reaxy-Rn: 5209374
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=5209374&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: 1,3-dioxolanes Oxacyclic compounds Acetals Organopnictogen compounds Organophosphorus compounds Organic bromide salts Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Triphenylphosphine - Phenylphosphine - Meta-dioxolane - Oxacycle - Organoheterocyclic compound - Acetal - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organophosphorus compound - Organooxygen compound - Aromatic heteromonocyclic 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
• Sensitivity: air sensitive
• Melt Point(°C): 155°C(lit.)
• Molecular Weight: 443.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 442.07 Da
• Monoisotopic Mass: 442.07 Da
• Topological Polar Surface Area: 18.500 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 357.000
• 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