Tricarbonyl(2-methoxycyclohexadienylium) iron hexafluorophosphate

Base Information

• Chemical Name: Tricarbonyl(2-methoxycyclohexadienylium) iron hexafluorophosphate
• CAS No.: 51508-59-9
• Molecular Formula: C₁₀H₉FeO₄*F₆P
• Molecular Weight: 393.99
• DSSTox Substance ID: DTXSID90583478
• Mol file: 51508-59-9.mol

Synonyms:51508-59-9;Tricarbonyl(2-methoxycyclohexadienylium) iron hexafluorophosphate;carbon monoxide;iron;2-methoxycyclohexa-1,3-diene;hexafluorophosphate;DTXSID90583478;Tricarbonyl(2-methoxycyclohexadienylium)ironhexafluorophosphate;Tricarbonyl(2-methoxycyclohexadienylium) iron hexafluorophosphate, 97%

Chemical Property of Tricarbonyl(2-methoxycyclohexadienylium) iron hexafluorophosphate

Chemical Property:

• PSA: 22.82000
• LogP: 4.43680
• Storage Temp.: 2-8°C
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 1
• Exact Mass: 393.949200
• Heavy Atom Count: 22
• Complexity: 195

Purity/Quality:

99% ^*data from raw suppliers

Tricarbonyl(2-methoxycyclohexadienylium) iron hexafluorophosphate 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC1=CC[CH+]C=C1.[C-]#[O+].[C-]#[O+].[C-]#[O+].F[P-](F)(F)(F)(F)F.[Fe]

Technology Process of Tricarbonyl(2-methoxycyclohexadienylium) iron hexafluorophosphate

There total 6 articles about Tricarbonyl(2-methoxycyclohexadienylium) iron hexafluorophosphate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 92.0%

tricarbonyl[(1-4-η)-2-methoxycyclohexa-1,3-diene]iron (74242-48-1,79120-69-7,12318-19-3) + tritylium hexafluorophosphate (437-17-2) → tricarbonyl(η(5)-2-methoxycyclohexadienyl)iron hexafluorophosphate (51508-59-9)

Guidance literature:

In dichloromethane; N2 atmosphere addn. of Fe-compd. to soln. of org. compd. in CH2Cl2, stirring (25°C, 12 h); diln. with cold ether, filtration, washing (ether), drying (vac.);

Reference yield: 58.0%

ammonium hexafluorophosphate + tricarbonyl[(1-4-η)-1-methoxycyclohexa-1,3-diene]iron (74242-50-5,74242-90-3,12318-18-2) → tricarbonyl(η(5)-2-methoxycyclohexadienyl)iron hexafluorophosphate (51508-59-9)

Guidance literature:

With ammonium tetrafluoroborate; thallium(III) trifluoroacetate; In neat (no solvent); the complex was ground in small portions with Tl(CF3CO2)3, after mixing solid NH4BF4 was added and grinding continued, concd. H2SO4 was added followed by H2O, aq. soln. was sepd. and washed with Et2O, satd. aq. NH4PF6 was added;; ppt. was filtered, washed with Et2O, dried under vac.;;

DOI:10.1039/DT9870000885

Reference yield: 33.0%

ammonium hexafluorophosphate + tricarbonyl[(1-4-η)-2-methoxycyclohexa-1,3-diene]iron (74242-48-1,79120-69-7,12318-19-3) → tricarbonyl(η(5)-2-methoxycyclohexadienyl)iron hexafluorophosphate (51508-59-9)

Guidance literature:

With tetrafluoroboric acid diethyl ether; 2,3-dicyano-5,6-dichloro-p-benzoquinone; In dichloromethane; mixt. of reagents was stirred at -78°C for 30 min; mixt. was poured into Et2O, ppt. was sepd. and washed with Et2O, dissolved in H2O, satd. aq. NH4PF6 was added;; filtered, dried under vac.; elem. anal.;;

DOI:10.1039/DT9870000885

upstream raw materials:

tricarbonyl[(1-4-η)-1-methoxycyclohexa-1,3-diene]iron

tricarbonyl-1,4-dimethoxycyclohexa-1,3-dieneiron

tricarbonyl-1,3-dimethoxycyclohexa-1,3-dieneiron

tricarbonyl[(1-4-η)-2-methoxycyclohexa-1,3-diene]iron

Downstream raw materials:

tricarbonyl((1,2,3,4-η)-2-methoxy-5α-[2'-(4'',4''-dimethyloxazolin-2''-yl)-5'-methoxyphenyl]-1,3-cyclohexadiene)iron(0)

tricarbonyl[(1,2,3,4-η)-2-methoxy-5α-benzoylmethyl-1,3-cyclohexadiene]iron(0)

2,4,4'-trimethoxy-6-hydroxy-5-(tricarbonyl[(1'',2'',3'',4''-η)-2''-methoxy-1'',3''-cyclohexa-5''α-dienyl]iron(0))chalcone

tricarbonyl[(1,2,3,4-η)-2-methoxy-5α-(2',4',6'-trimethoxybenzoylmethyl)-1,3-cyclohexadiene]iron(0)