IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product NameCHLOROTITANIUM TRIISOPROPOXIDEIUPAC Namepropan-2-olate;titanium(4+);chloride Molecular StructureCAS Registry Number 20717-86-6MDL NumberMFCD00009861Synonyms20717-86-6Titanium, chlorotris(2-propanolato)-, (T-4)-ChlorotriisopropoxytitaniumW1IT56N129UNII-W1IT56N129CLTI(OI-PR)3triisopropoxytitanium chlorideTRIISOPROPOXYCHLOROTITANIUMTRIISOPROPOXYCYCLOCHLOROTITANIUMCHLOROTITANIUM TRIS(ISOPROPOXIDE)(T-4)-Chlorotris(2-propanolato)titaniumCHLOROTITANIUM TRIISOPROPOXIDE TITANIUM MONOCHLORIDE TRIISOPROPOXIDEChlorotrisopropylorthotitanatechlorotitanium triisopropoxideifmwvbvpvxrzhe-uhfffaoysa-mpropan-2-olate;titanium(4+);chlorideSCHEMBL438557DTXSID10942927AKOS025394509Titanium(4+) chloride propan-2-olate (1/1/3)Molecular FormulaC9H21ClO3Ti Molecular Weight260.579 InChIInChI=1S/3C3H7O.ClH.Ti/c3*1-3(2)4;;/h3*3H,1-2H3;1H;/q3*-1;;+4/p-1 InChI KeyIFMWVBVPVXRZHE-UHFFFAOYSA-MSMILESCC(C).CC(C).CC(C)..
Patent InformationPatent IDTitlePublication Date JP2016/147819GROUP 4 METAL COMPLEX, PRODUCTION METHOD THEREOF, PREPARATION METHOD OF GROUP 4 METAL-CONTAINING THIN FILM2016US2013/143843ARYL DIHYDROPYRIDINONE AND PIPERIDINONE MGAT2 INHIBITORS2013EP2412694PROCESS FOR PRODUCING OPTICALLY ACTIVE ALCOHOL2012US5347039Process 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 NMR
Route of Synthesis (ROS)
Route of Synthesis (ROS) of CHLOROTITANIUM TRIISOPROPOXIDE CAS 20717-86-6
ConditionsYieldStage #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 ProcedureSynthesis 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 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)SignalDangerGHS Hazard StatementsH228 (100%): Flammable solid H314 (97.8%): Causes severe skin burns and eye damage 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 lightHS CodeStorageUnder the room temperature and away from lightShelf Life2 yearsMarket Price
DruglikenessLipinski rules componentMolecular Weight260.597logP3.317HBA3HBD0Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)27.69Rotatable Bond (RotB)6Matching Veber Rules2 https://www.chemwhat.com/chlorotitanium-triisopropoxide-cas-20717-86-6/
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