IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product NameTETRAKIS(DIMETHYLAMINO)ZIRCONIUMIUPAC Namedimethylazanide;zirconium(4+)Molecular StructureCAS Registry Number 19756-04-8EINECS Number629-068-5MDL NumberMFCD00006400SynonymsTETRAKIS(DIMETHYLAMINO)ZIRCONIUM19756-04-8TDMAZZirconium, tetrakis(dimethylamino)-Tetrakis(dimethylamido)zirconium(IV)17828-33-0Tetrakis(dimethylamino)zirconium(IV)dimethylazanide;zirconium(4+)TDMAZ: Zr4MFCD00239502Zr(NMe2)4SCHEMBL77142CS-0099001Tetrakis(dimethylamido)zirconium(IV), crystallineTetrakis(dimethylamido)zirconium(IV), deposition gradeTetrakis(dimethylamido)zirconium(IV), packaged for use in deposition systemsTetrakis(dimethylamido)zirconium(IV), electronic grade, >=99.99% trace metals basisTetrakis(dimethylamino)zirconium(IV), 99% (99.99%-Zr) TDMAZ, contained in 50ml Swagelok? cylinder forMolecular FormulaC8H24N4ZrMolecular Weight267.53InChIInChI=1S/4C2H6N.Zr/c4*1-3-2;/h4*1-2H3;/q4*-1;+4 InChI KeyDWCMDRNGBIZOQL-UHFFFAOYSA-N Isomeric SMILESCC.CC.CC.CC.
Patent InformationPatent IDTitlePublication DateWO2022/169232GROUP 4 TRANSITION METAL COMPOUND, METHOD FOR MANUFACTURING SAME, AND METHOD FOR FORMING THIN FILM USING SAME2022KR102080218DOUBLE-SUBSTITUTED CYCLOPENTADIENE COMPOUNDS, ORGANOMETALLIC COMPOUNDS AND PREPARATION METHOD THEREOF2020KR102093226Silicon-containing organic metal precursor compound, a method for the preparation thereof, and method of manufacturing a silicon metal-oxide thin film2020
Physical Data
AppearanceWhite or yellow crystals
Melting Point, °C 57 - 60
Boiling Point, °CPressure (Boiling Point), Torr850.8800.1
Description (Association (MCS))SiO2 modified with cyclopentadienylsilylamines
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Temperature (NMR Spectroscopy), °C Frequency (NMR Spectroscopy), MHzChemical shifts1Hbenzene-d6500Chemical shifts1Hbenzene-d640013Cfurther solvent(s)25
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °CBandspotassium bromide 27SpectrumCCl414.85 - 54.85
Route of Synthesis (ROS)
Route of Synthesis (ROS) of TETRAKIS(DIMETHYLAMINO)ZIRCONIUM CAS19756-04-8
ConditionsYieldWith chloro-trimethyl-silane In tetrahydrofuran at 20℃; for 5h; Schlenk technique; Inert atmosphere;Experimental ProcedureA Schlenk vessel was charged with tetrakis(dimethylamido)zirconium(IV) (135mg, 0.507mmol), dry THF (30mL) and a stirring bar. Under protection from air, 2 (200mg, 1.01mmol) was added. After the solution was stirred at room temperature for 2h, all volatile materials were removed on a vacuum line. To the solid residue, an excess of trimethylchlorosilane (5mL) was added to effect exchange of amido ligands versus chloro ligands. After the mixture was stirred at room temperature for 3h, volatile materials were removed on a vacuum line. The solid residue was triturated with dry n-hexane, filtered off, and dissolved in a small amount of dry dichloromethane. Crystallization afforded the product in the form of yellow needles. Yield: 200mg (71%). M.p. 255-259°C. 1H NMR (300MHz, CD2Cl2, 298K): δ=6.27 (s, 1H), 6.82 (d×d, J=6.30Hz, J=6.44Hz, 1H), 7.13 (d, J=8.03Hz, 1H), 7.50 (m, 3H), 7.59 (d×d, J=7.0Hz, 1H), 7.95 (d, J=5.71Hz, 2H), 8.48 (d, J=5.39Hz, 1H) ppm. 13C NMR (75MHz, CD2Cl2, 298K): δ=104.0, 120.4, 126.2, 126.4, 129.4, 130.6, 136.0, 139.9, 149.2, 155.4, 160.2ppm. IR (ATR): ν=1608, 1541, 1479, 1447, 1364, 1283, 1080, 892, 815, 770, 679, 650cm-1. MS (FAB pos): m/z=532.29 (M-Cl+O)+. Single crystal structure analysis of 15′: Fig. 5 and Table 2.71%
Safety and Hazards
Pictogram(s)SignalDangerGHS Hazard StatementsH228 (100%): Flammable solid H261 (100%): In contact with water releases flammable gas H315 (97.5%): Causes skin irritation H319 (97.5%): Causes serious eye irritation H335 (100%): May cause respiratory irritation Precautionary Statement CodesP210, P231+P232, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P402+P404, P403+P233, P405, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)
Other Data
Shelf Life1 year
DruglikenessLipinski rules componentMolecular Weight267.529HBA4HBD0Matching Lipinski Rules3Veber rules componentPolar Surface Area (PSA)12.96Rotatable Bond (RotB)4Matching Veber Rules2
Use PatternTETRAKIS(DIMETHYLAMINO)ZIRCONIUM CAS 19756-04-8 may be used as a precursor for synthesizing other zirconium compounds. By controlling reaction conditions, TETRAKIS(DIMETHYLAMINO)ZIRCONIUM is possible to prepare a variety of materials with different properties.
https://www.chemwhat.com/tetrakisdimethylaminozirconium-cas-19756-04-8/
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