(3-Ethoxy-3-oxopropyl)triphenylphosphonium bromide - ≥97% , CAS No.42843-94-7

CAS: 42843-94-7 Cat. No.: E193378 Molecular Weight: 443.31 EC Number: 640-200-0

GRADE & PURITY ≥97%

Synonyms

(2-CARBOXYETHYL)TRIPHENYLPHOSPHONIUM BROMIDE, ETHYL ESTER | SCHEMBL1409249 | 2-(Ethoxycarbonyl)ethyltriphenylphosphonium bromide;(3-Ethoxy-3-oxopropyl)triphenylphosphonium bromide | A850234 | DTXSID00962735 | FT-0694191 | PHOSPHONIUM, (3-ETHOXY-3-OXOPROPY

Storage

Protected from light,Room temperature

Shipped In

Normal

Specifications

Synonyms

(2-CARBOXYETHYL)TRIPHENYLPHOSPHONIUM BROMIDE, ETHYL ESTER | SCHEMBL1409249 | 2-(Ethoxycarbonyl)ethyltriphenylphosphonium bromide;(3-Ethoxy-3-oxopropyl)triphenylphosphonium bromide | A850234 | DTXSID00962735 | FT-0694191 | PHOSPHONIUM, (3-ETHOXY-3-OXOPROPY

Specifications & Purity

≥97%

Storage

Protected from light, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488193531
• Canonical Smiles: CCOC(=O)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
• IUPAC Name: (3-ethoxy-3-oxopropyl)-triphenylphosphanium;bromide
• InChIKey: ANKBQEBRESYXDT-UHFFFAOYSA-M
• INCHI: 1S/C23H24O2P.BrH/c1-2-25-23(24)18-19-26(20-12-6-3-7-13-20,21-14-8-4-9-15-21)22-16-10-5-11-17-22;/h3-17H,2,18-19H2,1H3;1H/q+1;/p-1
• Isomeric SMILES: CCOC(=O)CC[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
• Molecular Weight: 443.31
• Reaxy-Rn: 4078902
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4078902&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: Carboxylic acid esters Monocarboxylic acids and derivatives Organopnictogen compounds Organophosphorus compounds Organic oxides Organic bromide salts Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Triphenylphosphine - Phenylphosphine - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organic bromide salt - Organic salt - Organophosphorus compound - Organooxygen compound - Carbonyl group - 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

• Sensitivity: light sensitive
• Molecular Weight: 443.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 442.07 Da
• Monoisotopic Mass: 442.07 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 372.000
• 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. Bin Yu, Songxue Bai, Zhenglin Jia, Haitao Tang, Yong Liu, Hailin Liu, Qianqian Lin.  (2024)  Flexible and Transparent Phosphonium-Based Metal Halide Glass Scintillators for High-Resolution X-ray Imaging.  CHEMISTRY OF MATERIALS,      [PMID:] [10.1021/acs.chemmater.4c01334]