Ethoxycarbonylmethyl(triphenyl)phosphonium Bromide - ≥98% , CAS No.1530-45-6

CAS: 1530-45-6 Cat. No.: E107839 Molecular Weight: 429.29 Beilstein Registry Number: 3581273 EC Number: 216-230-1

GRADE & PURITY ≥98%

Synonyms

(2-Ethoxy-2-oxoethyl) triphenylphosphonium bromide | DTXSID40934653 | Tricapronile | AKOS002534030 | GC10175 | (CARBOXYMETHYL)TRIPHENYLPHOSPHONIUM BROMIDE ETHYL ESTER | (Ethoxycarbonylmethyl)triphenylphosphonium bromide | Ethoxycarbonylmethyl(triphenyl)ph

Storage

Room temperature

Shipped In

Normal

Overview

application：

Reactant for:Wittig olefination reactions for synthesis of tetramic acid derivatives；Synthesis of precursors for Bergman cyclization；Preparation of PPAR agonists derived from thalidomide-related LXR antagonists；Synthesis of benzoxaboroles with antimalarial activity；

Michael acceptor based cysteine protease inhibitors；Mechanistic studies of the IspH reductase protein

Specifications

Synonyms

(2-Ethoxy-2-oxoethyl) triphenylphosphonium bromide | DTXSID40934653 | Tricapronile | AKOS002534030 | GC10175 | (CARBOXYMETHYL)TRIPHENYLPHOSPHONIUM BROMIDE ETHYL ESTER | (Ethoxycarbonylmethyl)triphenylphosphonium bromide | Ethoxycarbonylmethyl(triphenyl)ph

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504754727
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504754727
• Canonical Smiles: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
• IUPAC Name: (2-ethoxy-2-oxoethyl)-triphenylphosphanium;bromide
• InChIKey: VJVZPTPOYCJFNI-UHFFFAOYSA-M
• INCHI: 1S/C22H22O2P.BrH/c1-2-24-22(23)18-25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21;/h3-17H,2,18H2,1H3;1H/q+1;/p-1
• Isomeric SMILES: CCOC(=O)C[P+](C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3.[Br-]
• WGK Germany: 3
• RTECS: TA2299500
• Molecular Weight: 429.29
• Beilstein: 3581273
• Reaxy-Rn: 3581273
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=3581273&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

• Solubility: It is soluble in water.
• Sensitivity: Moisture sensitive
• Melt Point(°C): 145-150°C
• Molecular Weight: 429.300 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 428.054 Da
• Monoisotopic Mass: 428.054 Da
• Topological Polar Surface Area: 26.300 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 359.000
• 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. Zhiyang Ju, Wenyan Zhao, Wenying Jiang, Chuanjin Tian, Yumin Liu, Chang-an Wang, Zhipeng Xie, Jionghua Wu.  (2025)  Synergistic ECM-TTPBr/PCBA Dual-Molecule Buried-Interface Passivation Enables Highly Efficient Planar Carbon-Based HTL-Free Perovskite Solar Cells.  ACS Applied Materials & Interfaces,      [PMID:41157885] [10.1021/acsami.5c16155]