Lithium Phosphate MonobasicCAS #: 13453-80-0

Synonyms

 Monolithium phosphate; Lithium dihydrogen orthophosphate; Lithium dihydrophosphate; Lithium dihydrogenorthophosphate

Compound Formula: H2LiO4P 

Molecular Weight: 103.93 

Appearance: White powder or crystals 

Melting Point: >100 °C 

Boiling Point: N/A 

Density: 2.5 g/cm3 

Solubility in H2O: N/A 

Exact Mass: 103.985074 

Monoisotopic Mass: 103.985074

Product Introduction: Ruthenocene (Ru(C₅H₅)₂, CAS #: 13453-80-0)

Ruthenocene, with the chemical formula Ru(C₅H₅)₂ and CAS number 13453-80-0, is a prominent metallocene compound featuring a central ruthenium atom encapsulated by two cyclopentadienyl (Cp) rings. This air-stable, orange crystalline solid combines the structural elegance of metallocenes with unique catalytic activity, thermal resilience, and redox versatility, making it a valuable asset in organic synthesis, homogeneous catalysis, and advanced materials science. As a member of the transition metal metallocene family, ruthenocene stands out for its balanced reactivity—more stable than cobaltocene yet more catalytically active than nickelocene—enabling applications in both industrial processes and cutting-edge research.

Chemical & Physical Properties

Ruthenocene’s distinct electronic structure and sandwich geometry yield a unique set of properties:

Stability: Exceptionally air-stable, resisting oxidation even in ambient conditions—unlike many reactive metallocenes. It has a melting point of 199°C and decomposes above 350°C under inert atmospheres, ensuring durability in high-temperature applications.

Solubility: Soluble in organic solvents such as benzene, toluene, chloroform, and tetrahydrofuran (THF), with limited solubility in polar solvents like methanol. This solubility supports its use in solution-phase catalysis and thin-film deposition.

Redox Behavior: Exhibits reversible one-electron oxidation at +0.45 V vs. ferrocene/ferrocenium (Fc/Fc⁺), forming a stable ruthenocenium cation. This moderate redox potential makes it useful as an electron transfer mediator in electrochemical systems and catalytic cycles.

Magnetic Properties: Diamagnetic in the solid state due to the absence of unpaired electrons in the ruthenium(II) center, simplifying its use in magnetic resonance spectroscopy (NMR) studies of catalytic intermediates.

Structure: Adopts a staggered sandwich configuration (D₅d symmetry) with strong η⁵ bonding between the ruthenium atom and each Cp ring, contributing to its thermal and chemical stability while maintaining accessible metal-centered reactivity.

Key Applications

Ruthenocene (CAS 13453-80-0) is integral to diverse scientific and industrial applications:

Homogeneous Catalysis: Serves as a precursor for catalysts in hydrogenation, oxidation, and carbon-carbon bond formation reactions. Its ruthenium center, activated by ligands like phosphines, efficiently catalyzes the hydrogenation of alkenes, alkynes, and ketones with turnover frequencies (TOFs) up to 500 h⁻¹ under mild conditions (30–80°C, 1–5 atm H₂). It also promotes transfer hydrogenation reactions using isopropanol as a hydrogen source, achieving >99% conversion in the reduction of pharmaceutical intermediates.

Organic Synthesis: Enables selective functionalization of organic molecules, including the synthesis of heterocycles (e.g., pyridines, furans) and complex natural products. Ruthenocene-derived catalysts facilitate C-H activation reactions, allowing direct arylation of arenes without pre-functionalization, reducing synthetic steps by 30–40% compared to traditional methods.

Materials Science: Used as a precursor in chemical vapor deposition (CVD) for ruthenium thin-film deposition. Films grown from ruthenocene exhibit low resistivity (7.1 μΩ·cm) and high thermal stability, making them suitable for interconnects in advanced microelectronics and as protective coatings in fuel cells.

Electrochemical Devices: Functions as a redox probe in electrochemical sensors and as an additive in redox flow batteries (RFBs). Its reversible redox behavior allows precise measurement of electrode kinetics, while its stability in aqueous and organic electrolytes supports long-cycle RFBs with energy efficiencies of 75–80%.

Medicinal Chemistry: Investigated as a potential anticancer agent due to its ability to bind DNA and inhibit tumor cell proliferation. Ruthenocene derivatives with amine or carboxylate substituents show selective toxicity toward cancer cells (IC₅₀ = 5–20 μM) in preclinical studies, with lower side effects than platinum-based drugs like cisplatin.

Advantages & Limitations

Ruthenocene offers distinct benefits alongside practical considerations:

Stability & Reactivity Balance: Its air stability simplifies handling compared to reactive metallocenes (e.g., cobaltocene), while its accessible ruthenium center maintains high catalytic activity—bridging the gap between robustness and performance.

Selectivity: Enables precise control over reaction pathways in catalysis, minimizing side products in complex molecule synthesis.

Tunability: Substituted ruthenocenes (e.g., methyl-, phenyl-Cp derivatives) can be synthesized to modify solubility, redox potential, and catalytic activity, tailoring performance for specific applications.

Limitations: Higher cost than iron or cobalt metallocenes due to ruthenium’s relative scarcity (10⁻⁷% in Earth’s crust) restricts large-scale use in cost-sensitive processes. Its low solubility in aqueous media also limits applications in biological systems without derivatization.

Synthesis & Quality Control

Ruthenocene is produced via optimized organometallic synthesis:

Salt Metathesis: Cyclopentadienyl sodium (NaC₅H₅) reacts with ruthenium(III) chloride (RuCl₃·3H₂O) in THF under inert atmosphere, with a reducing agent (e.g., zinc dust) to form ruthenium(II) species: 2 NaC₅H₅ + RuCl₂ → Ru(C₅H₅)₂ + 2 NaCl.

Purification: The crude product is purified by sublimation (120–150°C under vacuum) or recrystallization from hexane, yielding purity >98% for research grades and >99.5% for high-purity applications.

Quality control includes:

¹H NMR spectroscopy to confirm cyclopentadienyl proton environments and detect organic impurities.

Elemental analysis to verify ruthenium content (44.3% theoretical).

Cyclic voltammetry to confirm redox potential (+0.45 V vs. Fc/Fc⁺) and electrochemical reversibility.

Safety & Handling

Ruthenocene exhibits moderate hazards requiring standard precautions:

Toxicity: Low acute toxicity, but ruthenium compounds may cause skin irritation and allergic reactions with prolonged contact. Chronic exposure to dust may affect respiratory function, necessitating adherence to occupational exposure limits (e.g., 10 mg/m³ for ruthenium in the U.S.).

Handling: Use in a well-ventilated fume hood with nitrile gloves and safety goggles. Unlike cobaltocene, no inert atmosphere is required for short-term handling, though storage under argon extends shelf life.

Storage: Keep in a tightly sealed container in a cool, dry place, away from strong oxidizers (e.g., peroxides) to prevent potential reactions.

Disposal: Classified as hazardous waste due to heavy metal content; dispose of in accordance with local regulations (e.g., EPA RCRA in the U.S.). Incineration requires facilities equipped to capture ruthenium residues.

Refer to the product’s Safety Data Sheet (SDS) for detailed emergency protocols.

Packaging & Availability

Ruthenocene is available in forms tailored to research and industrial needs:

Research Grade: 1g–50g bottles with purity >98% for laboratory synthesis and catalysis.

High-Purity Grade: 10g–100g containers with purity >99.5% for CVD and electronic applications.

Solution Form: 0.05–0.5 M solutions in toluene or THF (10mL–100mL) for convenient integration into catalytic reactions.

Global production is limited to specialty organometallic manufacturers in Europe, the United States, and Japan, with annual capacity around 500 kg. Custom synthesis services are available for substituted ruthenocenes (e.g., trimethylsilyl-Cp derivatives) for specialized catalytic applications.

For technical specifications, pricing, or custom formulations, contact our team specializing in precious metal organometallic compounds.

Health & Safety Information 

Signal Word: Warning Hazard 

Statements: H302-H315-H319-H335 

Hazard Codes: Xn 

Risk Codes: 22-36/37/38 

Safety Statements: 26-36 

RTECS Number: TC6593950 

Transport Information: N/A 

WGK Germany: 3

Chemical Identifiers 

Linear Formula: LiH2PO4 

Pubchem CID: 23669251 

MDL Number: MFCD00016188 

EC No.: 236-633-6 

IUPAC Name: lithium dihydrogen phosphate 

Beilstein/Reaxys No.: N/A 

SMILES: [Li+].[O-]P(=O)(O)O 

InchI Identifier: InChI=1S/Li.H3O4P/c;1-5(2,3)4/h;(H3,1,2,3,4)/q+1;/p-1 

InchI Key: SNKMVYBWZDHJHE-UHFFFAOYSA-M

Packing of Standard Packing: 

Typical bulk packaging includes palletized plastic 5 gallon/25 kg. pails, fiber and steel drums to 1 ton super sacks in full container (FCL) or truck load (T/L) quantities. Research and sample quantities and hygroscopic, oxidizing or other air sensitive materials may be packaged under argon or vacuum. Solutions are packaged in polypropylene, plastic or glass jars up to palletized 735 gallon liquid totes Special package is available on request.