CHLOROTITANIUM TRIISOPROPOXIDE CAS#: 20717-86-6; 凯望编码 (ChemWhat Code): 35740

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名CHLOROTITANIUM TRIISOPROPOXIDE
IUPAC Namepropan-2-olate;titanium(4+);chloride 
分子结构CHLOROTITANIUM-TRIISOPROPOXIDE-CAS-20717-86-6
CAS编号 20717-86-6
MDL NumberMFCD00009861
别名20717-86-6
Titanium, chlorotris(2-propanolato)-, (T-4)-
Chlorotriisopropoxytitanium
W1IT56N129
UNII-W1IT56N129
CLTI(OI-PR)3
triisopropoxytitanium chloride
TRIISOPROPOXYCHLOROTITANIUM
TRIISOPROPOXYCYCLOCHLOROTITANIUM
CHLOROTITANIUM TRIS(ISOPROPOXIDE)
(T-4)-Chlorotris(2-propanolato)titanium
CHLOROTITANIUM TRIISOPROPOXIDE [MI]
TITANIUM MONOCHLORIDE TRIISOPROPOXIDE
Chlorotrisopropylorthotitanate
chlorotitanium triisopropoxide
ifmwvbvpvxrzhe-uhfffaoysa-m
propan-2-olate;titanium(4+);chloride
SCHEMBL438557
DTXSID10942927
AKOS025394509
Titanium(4+) chloride propan-2-olate (1/1/3)
分子式C9H21ClO3Ti 
分子量260.579 
InChIInChI=1S/3C3H7O.ClH.Ti/c3*1-3(2)4;;/h3*3H,1-2H3;1H;/q3*-1;;+4/p-1 
InChI KeyIFMWVBVPVXRZHE-UHFFFAOYSA-M
SMILESCC(C)[O-].CC(C)[O-].CC(C)[O-].[Cl-].[Ti+4]
Patent Information
Patent IDTitlePublication Date
 JP2016/147819GROUP 4 METAL COMPLEX, PRODUCTION METHOD THEREOF, PREPARATION METHOD OF GROUP 4 METAL-CONTAINING THIN FILM2016
US2013/143843ARYL DIHYDROPYRIDINONE AND PIPERIDINONE MGAT2 INHIBITORS2013
EP2412694PROCESS FOR PRODUCING OPTICALLY ACTIVE ALCOHOL2012
US5347039Process for the preparation of derivatives of 3,5-dihydroxypentanoic acid1994

Physical Data

AppearanceColorless to yellow liquid or low melting solid

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)
Spectrum1Hnot given
CHLOROTITANIUM TRIISOPROPOXIDE CAS#: 20717-86-6 NMRNMR of CHLOROTITANIUM TRIISOPROPOXIDE CAS 20717-86-6

Route of Synthesis (ROS)

Route of Synthesis (ROS) of CHLOROTITANIUM TRIISOPROPOXIDE CAS 20717-86-6
Route of Synthesis (ROS) of CHLOROTITANIUM TRIISOPROPOXIDE CAS 20717-86-6
ConditionsYield
Stage #1: 1-(3,5-di-tert-butylphenyl)(3,5-dimethylphenyl)(phenyl)silyl-2,3,4,5-tetramethylcyclopentadiene With potassium hydride In tetrahydrofuran at 25 – 50℃; for 7h; Inert atmosphere;
Stage #2: triisopropoxytitanium(IV) chloride In tetrahydrofuran at -78 – 25℃;

Experimental Procedure
Synthesis of complex 2″Under a nitrogen atmosphere, potassium hydride dispersed in mineral oil was washed with hexane to remove the mineral oil. Thereafter, the resultant potassium hydride (0.26 g, 6.40 mmol) and tetrahydrofuran (20 mL) were mixed. To this mixture, a solution of 1- (3,5-di-tert-butylphenyl)(3,5-dimethylphenyl)(phenyl)silyl-2,3,4,5-tetramethylcyclopentadiene (2.57 g, 4.92 mmol) dissolved in tetrahydrofuran (28 mL) was added dropwise at room temperature and then stirred at 50°C for 7 hours. The resultant mixture was cooled to room temperature and insoluble materials were removed by filtration. The resultant filtrate was cooled to -78°C and a solution of chlorotriisopropoxytitanium (1.28 g, 4.92 mmol) dissolved in tetrahydrofuran (26 mL) was added dropwise at the same temperature. After the mixture was gradually warmed to room temperature, stirring was performed at room temperature overnight. After completion of the reaction, the solvent was removed under reduced pressure. Thereafter, pentane was added to the residue, and insoluble materials were removed by filtration. The solvent was removed from the filtrate under reduced pressure to obtain [l-(3,5-di-tert- butylphenyl)(3,5-dimethylphenyl)(phenyl)silyl-2,3,4,5-tetramethylcyclopentadienyl]titanium triisopropoxide (3.41 g, yield 92.9%).1H-NMR(CDC13, δ ppm): l.ll(dd, J=5.9, 1.5Hz, 18H), 1.23(s, 18H), 1.67(s, 6H), 1.99(s, 6H), 2.45(s, 6H), 4.55(sep, J=5.9Hz, 3H), 6.96(s, 1H), 7.20-7.44(m, 8H), 7.46(dd, J=7.7, 1.8Hz, 2H) 13C-NMR(CDC13, δ ppm): 11.59, 11.64, 14.87, 21.44, 26.46, 31.39, 34.77, 75.58, 112.70, 122.33, 126.35, 126.65, 127.13, 128.56, 130.52, 131.42, 131.60, 134.32, 134.42, 136.19, 136.72, 136.81, 137.24, 148.83Mass spec (EI-MS, m/z): 744(M+)		92.9%

Safety and Hazards

Pictogram(s)flamecorrosion
SignalDanger
GHS Hazard StatementsH228 (100%): Flammable solid [Danger Flammable solids]
H314 (97.8%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement CodesP210, P240, P241, P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P370+P378, P405, and P501

Other Data

TransportationUnder the room temperature and away from light
HS Code
StorageUnder the room temperature and away from light
Shelf Life2 years
Market Price
Druglikeness
Lipinski rules component
分子量260.597
logP3.317
HBA3
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)27.69
Rotatable Bond (RotB)6
Matching Veber Rules2

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