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546-68-9

Basic Information
CAS No.: 546-68-9
Name: Titanium tetraisopropanolate
Article Data: 37
Molecular Structure:
Molecular Structure of 546-68-9 (Titanium tetraisopropanolate)
Formula: C12H28O4Ti
Molecular Weight: 284.232
Synonyms: 2-Propanol,titanium(4+) salt (9CI);Isopropyl alcohol, titanium(4+) salt (8CI);Titaniumisopropoxide (Ti(OC3H7)4) (7CI);5N (titanate);A 1 (titanate);AKT872;Isopropyl orthotitanate;Isopropyl titanate(IV)((C3H7O)4Ti);NDH 510C;Orgatix TA 10;TA 10;TIPT;TPTA 1;Tetraisopropanolatotitanium;Tetraisopropoxytitanium;Tetraisopropoxytitanium(IV);Tetraisopropyl orthotitanate;Tetrakis(isopropanolato)titanium;Tetrakis(isopropylato)titanium(IV);Tetrakis(isopropyloxy)titanium;Titanium isopropoxide;Titanium tetraisopropoxide;Titanium tetrakis(iso-propoxide);Titanium(4+) isopropoxide;Titanium, tetrakis(1-methylethoxy)-;Vertec TIPT;
EINECS: 208-909-6
Density: 0.96 g/mL at 20 °C
Melting Point: 14-17 °C(lit.)
Boiling Point: 232 °C(lit.)
Flash Point: 72 °F
Solubility: hydrolysis in water
Appearance: colourless to light yellow liquid
Hazard Symbols: FlammableF, IrritantXi
Risk Codes: 10-36-36/37/38-11
Safety: 16-26-36/37/39-7/9
Transport Information: UN 2413 3/PG 3
PSA: 36.92000
LogP: 3.50280
Synthetic route
7550-45-0

titanium tetrachloride

67-63-0

isopropyl alcohol

546-68-9

titanium(IV) isopropylate

Conditions
ConditionsYield
With diethylamine In hexane at 0℃; for 1h; Reagent/catalyst; Inert atmosphere;85%
With NH3 In benzene byproducts: NH4Cl; NH4Cl sepd., Ti(OiPr)4 distilled; elem. anal.;70%
With sodium byproducts: NaCl; isopropanol was placed in flask, Na was added with heating, Ti-salt was introduced; extd. with hexane, centrifuged, solvents were distilled off, vac. distillation;59.7%
With ammonia In benzene under N2; TiCl4 added slowly dropwise with stirring to alc. at 0°C; the resultant mixt. dild. with benzene; dry ammonia passed for 1 h; mixt. heated for 2-3 h on a water bath at 60-65°C; ppt. filtered off; distd. under vac.;
With trimethylamine In not given TiCl4 reacted with 2-propanol in the presence of trimethylamine;
683-60-3

sodium isopropylate

7550-45-0

titanium tetrachloride

546-68-9

titanium(IV) isopropylate

Conditions
ConditionsYield
In neat (no solvent) byproducts: NaCl; Ar; extd. with hexane, NaCl was centrifuged;60%
7440-32-6

titanium

67-63-0

isopropyl alcohol

546-68-9

titanium(IV) isopropylate

Conditions
ConditionsYield
In not given Electrolysis; Ti anode, Pt cathode, Ar-atmosphere, stirring, 30 V/0.15 A, 16 h; soln. contg. various salts (Bu4NBr, Bu4NBF4, NaBr or other); distn. (50-60°C, 10 mm); elem. anal.;
With Bu4NBr In neat (no solvent) byproducts: H2; Electrochem. Process; Ar, at 30 V for 16 h; vac. distn.; elem. anal.;
18006-13-8

methyltriisopropoxytitanium(IV)

75-07-0

acetaldehyde

546-68-9

titanium(IV) isopropylate

Conditions
ConditionsYield
In neat (no solvent) Ar-atmosphere; addn. of equimolar amt. of acetaldehyde to Ti-compd. at -15°C, stirring (room temp., 2 h);

Ti2((R,R)-diisopropyl tartrate)(isopropoxide)6

A

546-68-9

titanium(IV) isopropylate

B

{Ti((R,R)-diisopropyl tartrate)(isopropoxide)2}2

Conditions
ConditionsYield
In dichloromethane-d2 not isolated (NMR investigation of the reaction mixture);
97823-34-2

TiBeAl(OC3H7)9

A

546-68-9

titanium(IV) isopropylate

B

(CH3)2CHOBeAl(OCH(CH3)2)4

Conditions
ConditionsYield
In neat (no solvent) TiBeAl(OPri)9 disproportionates on heating under reduced pressure;
97823-36-4

TiBe2Al2(OC3H7)14

A

546-68-9

titanium(IV) isopropylate

B

(CH3)2CHOBeAl(OCH(CH3)2)4

Conditions
ConditionsYield
In neat (no solvent) TiBe2Al2(OPri)14 disproportionates on heating under reduced pressure;
20717-86-6

triisopropoxytitanium(IV) chloride

CH3CHCHCH2S(O)(C6H5)NCH3

A

546-68-9

titanium(IV) isopropylate

((CH3)2CHO)2Ti(CH3CHCHCHS(O)(C6H5)NCH3)2

Conditions
ConditionsYield
With n-butyllithium In tetrahydrofuran ligand reacted with n-BuLi (1.1 equiv.) in THF at -78°C; treated with Ti compd. (1.1 equiv.) at -78°C; warmed to room temp.; not isolated; detd. by NMR spectra;
20717-86-6

triisopropoxytitanium(IV) chloride

(CH3)2CHCHCHCH2S(O)(C6H5)NCH3

A

546-68-9

titanium(IV) isopropylate

((CH3)2CHO)2Ti((CH3)2CHCHCHCHS(O)(C6H5)NCH3)2

Conditions
ConditionsYield
With n-butyllithium In tetrahydrofuran ligand reacted with n-BuLi (1.1 equiv.) in THF at -78°C; treated with Ti compd. (1.1 equiv.) at -78°C; warmed to room temp.; not isolated; detd. by NMR spectra;

C6H11CHCHCH2S(O)(C6H5)NCH3

20717-86-6

triisopropoxytitanium(IV) chloride

A

546-68-9

titanium(IV) isopropylate

((CH3)2CHO)2Ti(C6H11CHCHCHS(O)(C6H5)NCH3)2

Conditions
ConditionsYield
With n-butyllithium In tetrahydrofuran ligand reacted with n-BuLi (1.1 equiv.) in THF at -78°C; treated with Ti compd. (1.1 equiv.) at -78°C; warmed to room temp.; not isolated; detd. by NMR spectra;
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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The IUPAC name of Titanium tetraisopropanolate is propan-2-olate; titanium(4+). With the CAS registry number 546-68-9, it is also named as Titanium(IV) isopropoxide. The product's categories are Organic-metal salt; Catalysts for Organic Synthesis; Classes of Metal Compounds; Homogeneous Catalysts; Synthetic Organic Chemistry; Ti (Titanium) Compounds; Titanium Alkoxides, etc. (Homogeneous Catalysts); Transition Metal Compounds. And the other registry numbers are 112797-74-7; 118815-04-6; 119651-13-7; 128796-34-9; 131530-94-4; 147809-57-2; 167709-32-2; 176680-01-6; 186518-71-8; 187601-75-8; 195382-13-9; 198699-88-6; 210407-18-4; 216859-04-0; 244173-55-5; 245654-31-3; 255839-65-7; 259264-35-2; 300564-30-1; 310882-94-1; 347859-73-8; 3651-85-2; 366477-01-2; 408306-55-8; 50336-56-6; 505093-57-2; 518050-49-2; 71515-81-6; 73264-97-8; 917485-01-9; 918419-31-5; 94340-28-0. Besides, it is colourless to light yellow liquid, which should be stored in sealed container in cool and dry place. In addition, it is stable, but incompatible with aqueous solutions, strong acids, strong oxidizing agents. It decomposes in the presence of moisture.

The other characteristics of this product can be summarized as: (1)H-Bond Donor: 0; (2)H-Bond Acceptor: 4; (3)Rotatable Bond Count: 0; (4)Exact Mass: 284.146706; (5)MonoIsotopic Mass: 284.146706; (6)Topological Polar Surface Area: 92.2; (7)Heavy Atom Count: 17; (8)Complexity: 10.8; (9)EINECS: 208-909-6; (10)Density: 0.96 g/mL at 20 °C(lit.); (11)Refractive index: 1.4654-1.4684; (12)Flash point: 46 °C; (13)Melting Point: 20 °C; (14)Boiling Point: 220 °C; (15)FreezingPoint 14.8 °C; (16)log P (octanol-water): 1.030; (17)Water solubility: hydrolysis; (18)Atmospheric OH Rate Constant: 4.87E-11 cm3/molecule-sec at 25 °C.

Preparation of Titanium tetraisopropanolate: please put Titanium tetrachloride, Isopropyl alcohol and liquid Ammonia in Toluene to esterize. And then please filter it to clear Ammonium chloride away. At last, you would get this product by distilling.

Uses of Titanium tetraisopropanolate: this chemical can be used as adhesive for the preparation of metal and rubber, metal and plastic. It also can be used as catalyst in ester exchange reaction and polymerization. Besides, it is used as raw materials in pharmaceutical industry.

When you are using this chemical, please be cautious about it as the following: it is highly flammable. Please keep away from sources of ignition. It is also rritating to eyes, respiratory system and skin. Pleas keep container tightly closed  in a well-ventilated place. And you should wear suitable protective clothing, gloves and eye/face protection. Moreover, in case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

People can use the following data to convert to the molecule structure.
(1)SMILES:CC(C)O[Ti](OC(C)C)(OC(C)C)OC(C)C
(2)InChI:InChI=1/4C3H7O.Ti/c4*1-3(2)4;/h4*3H,1-2H3;/q4*-1;+4/rC12H28O4Ti/c1-9(2)13-17(14-10(3)4,15-11(5)6)16-12(7)8/h9-12H,1-8H3
(3)InChIKey:VXUYXOFXAQZZMF-MISLEXHXAP
(4)Std. InChI:InChI=1S/4C3H7O.Ti/c4*1-3(2)4;/h4*3H,1-2H3;/q4*-1;+4
(5)Std. InChIKey:VXUYXOFXAQZZMF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 16mL/kg (16mL/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.
rat LD50 oral 7460uL/kg (7.46mL/kg)   Toxicology and Applied Pharmacology. Vol. 28, Pg. 313, 1974.