chlorotris(propan-2-yloxy)titanium

• ChemBase ID: 149394
• Molecular Formular: C9H21ClO3Ti
• Molecular Mass: 260.58124
• Monoisotopic Mass: 260.06586851
• SMILES: CC(C)O[Ti](OC(C)C)(OC(C)C)Cl
• Canonical SMILES: CC(O[Ti](OC(C)C)(OC(C)C)Cl)C
• InChI: InChI=1S/3C3H7O.ClH.Ti/c3*1-3(2)4;;/h3*3H,1-2H3;1H;/q3*-1;;+4/p-1
• InChIKey: IFMWVBVPVXRZHE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chlorotris(propan-2-yloxy)titanium
• IUPAC Traditional name: chlorotriisopropoxytitanium
• Synonyms: Chlorotitanium(IV) triisopropoxide; Titanium(IV) chloride triisopropoxide; Chlorotriisopropoxytitanium(IV); Chlorotriisopropoxytitanium(IV) solution; 三异丙氧化氯钛; 三异丙醇氯化钛; 三异丙氧基氯化钛; 三异丙氧基氯化钛 溶液

Database IDs

• CAS Number: 20717-86-6
• MDL Number: MFCD00009861
• Beilstein Number: 4163222
• PubChem SID: 24855230; 24855066

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4764
• LogD (pH = 7.4): 3.4764
• Log P: 3.4764
• Molar Refractivity: 54.7792 cm^3
• Polarizability: 24.805683 Å^3
• Polar Surface Area: 27.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid; solution
• Melting Point: 35-40 °C
• Flash Point: 22 °C; 71.6 °F
• Density: 0.775 g/mL at 25 °C; 1.091 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 2924
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 10-34; 10-34-48/20-51/53-62-65-67
• Safety Statements: 26-36/37/39-45; 26-36/37/39-45-61-62
• GHS Pictograms: GHS02; GHS05; GHS07; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H304-H314-H336-H361f-H373-H411; H228-H314
• GHS Precautionary statements: P210-P261-P273-P280-P301 + P310-P305 + P351 + P338; P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2

Product Information

• Purity: 95%
• Concentration: 1.0 M in hexanes
• Linear Formula: [(CH3)2CHO]3TiCl

DETAILS

Sigma Aldrich - 250627

Application
Useful additive for increased regio- and stereocontrol in aldol reactions.1
Other Notes
Storage below 25 °C may cause crystallization. Moving container to a warm location should remelt the solid (mp ~35 °C). Recrystallization occurs slowly. Thus, the liquid may be transferred using syringe techniques.
Packaging
100, 800 g in Sure/Seal™

Sigma Aldrich - 252670

Packaging
100 mL in Sure/Seal™