TETRAKIS(DIETHYLAMINO)ZIRCONIUM CAS#: 13801-49-5

By great_watson-int,
TETRAKISDIETHYLAMINOZIRCONIUM-CAS-13801-49-5
IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名TETRAKIS(DIETHYLAMINO)ZIRCONIUM
IUPAC Namediethylazanide;zirconium(4+)  
分子结构TETRAKISDIETHYLAMINOZIRCONIUM-CAS-13801-49-5
CAS编号 13801-49-5
别名Tetrakis(diethylamino)zirconium
13801-49-5
diethylazanide;zirconium(4+)
Tetrakis(diethylamino) zirconium(IV)
Zirconium, tetrakis(diethylamino)-
Tetrakis(diethylamido)zirconium(IV)
MFCD00015649
SCHEMBL77355
tetrakis(diethylamido)zirconium
zirconium tetra(diethyl amide)
GOVWJRDDHRBJRW-UHFFFAOYSA-N
AKOS025243719
CS-0111450
Ethanamine, N-ethyl-, zirconium(4+) salt (4:1)
Tetrakis(diethylamido)zirconium(IV), electronic grade, >=99.99% trace metals basis
分子式C16H40N4Zr
分子量379.74
InChIInChI=1S/4C4H10N.Zr/c4*1-3-5-4-2;/h4*3-4H2,1-2H3;/q4*-1;+4
InChI KeyGOVWJRDDHRBJRW-UHFFFAOYSA-N
Isomeric SMILESCC[N-]CC.CC[N-]CC.CC[N-]CC.CC[N-]CC.[Zr+4]  

Physical Data

AppearanceLight yellow liquid

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)
Chemical shifts, Spectrum1H[(2)H5]pyridine
Chemical shifts, Spectrum13C[(2)H5]pyridine
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Intensity of IR bands, Bands, Spectrumpotassium bromide

Route of Synthesis (ROS)

Route of Synthesis (ROS) of TETRAKIS(DIETHYLAMIDO)ZIRCONIUM CAS 13801-49-5
Route of Synthesis (ROS) of TETRAKIS(DIETHYLAMIDO)ZIRCONIUM CAS 13801-49-5
ConditionsYield
In pentane at -30℃; for 12h; Inert atmosphere;

Experimental Procedure
2.3. Synthesis of Zr(NEt2)2[MeC(NiPr)2]2 (2)
Zr(NEt2)4 (2.344 g, 6.171 mmol) in pentane (50 mL) at 30 °C was added dropwise with stirring iPrN(H)C(Me) = NiPr (1.761 g, 12.38 mmol) in pentane (50 mL). The solution was stirred for 12 h and volatiles removed in vacuo affording an analytically pure yellow solid of 2 (2.954 g, 5.702 mmol, 92.4% yield). 1H NMR (benzene-d6, 400.17 MHz, 23 °C ): δ 3.71 (br, 8H, N(CH2CH3)2), 3.46(br, 4H, CHMe2), 1.59 (s, 6H, NC(Me)N), 1.20 (br, 24H, CHMe2),1.10 (t, 12H, N(CH2CH3)2). 13C{1H} NMR (benzene-d6,100.62 MHz, 23 °C ): δ 173.35 (NC(Me)N), 48.04 (CHMe2), 41.67(N(CH2CH3)2), 25.62 (CHMe2), 13.69 (N(CH2CH3)2), 11.90(NC(Me)N). 1H NMR (toluene-d8, 400.08 MHz, 23 °C ): δ 3.68 (br,8H, N(CH2CH3)2), 3.46 (br, 4H, CHMe2), 1.61 (s, 6H, NC(Me)N),1.26 (br, 24H, CHMe2), 1.09 (t, 12H, N(CH2CH3)2). 13C{1H} NMR(toluene-d8, 100.60 MHz, 23 °C ): δ 172.64 (NC(Me)N), 48.27 (br,CHMe2), 41.65 (N(CH2CH3)2), 25.67 (br, CHMe2), 13.68 (N(CH2-CH3)2), 11.81 (NC(Me)N). 1H NMR (toluene-d8, 400.08 MHz,60 °C ): δ 3.95 (m, 4H, N(CH2CH3)2), 3.62 (m, 4H, N(CH2CH3)2),3.47 (m, 2H, CHMe2), 3.32 (m, 2H, CHMe2), 1.53 (s, 6H, NC(Me)N),1.42 (d, 6H, CHMe2), 1.36 (d, 6H, CHMe2), 1.14 (d, 6H, CHMe2),1.13 (d, 6H, CHMe2), 1.13 (t, 12H, N(CH2CH3)2). 13C{1H} NMR(toluene-d8, 100.60 MHz, 60 °C ): δ 173.14 (NC(Me)N), 48.15(CHMe2), 47.55 (CHMe2), 41.11 (N(CH2CH3)2), 25.93 (CHMe2),25.91 (CHMe2), 25.53 (CHMe2), 23.52 (CHMe2), 13.30 (N(CH2CH3)2),11.27 (NC(Me)N). The 1H and 13C{1H} NMR assignments were confirmedby HMBC (23 C) and HSQC (213 K) experiments. Anal.Calcd: C, 55.65; H, 10.51; N, 16.23. Found: C, 55.49; H, 10.40; N,16.17.		92.4%

Safety and Hazards

Pictogram(s)
SignalDanger
GHS Hazard StatementsH225 (93.85%): Highly Flammable liquid and vapor [Danger Flammable liquids]
H226 (40%): Flammable liquid and vapor [Warning Flammable liquids]
H261 (60%): In contact with water releases flammable gas [Danger Substances and mixtures which in contact with water, emit flammable gases]
H314 (41.54%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
H315 (58.46%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (58.46%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement CodesP210, P231+P232, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P370+P378, P402+P404, P403+P233, P403+P235, P405, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

No data available

Druglikeness
Lipinski rules component
分子量379.744
HBA1
HBD0
Matching Lipinski Rules3
Veber rules component
Polar Surface Area (PSA)0
Rotatable Bond (RotB)0
Matching Veber Rules2
Use Pattern
TETRAKIS(DIETHYLAMIDO)ZIRCONIUM CAS 13801-49-5 may be used as a precursor for synthesizing other zirconium compounds. By employing appropriate reaction conditions, it is possible to synthesize zirconium compounds with different properties.