1-(propan-2-yl)-2,8,9-trioxa-5-aza-1-titanabicyclo[3.3.3]undecane

• ChemBase ID: 145999
• Molecular Formular: C9H19NO3Ti
• Molecular Mass: 237.11906
• Monoisotopic Mass: 237.08443977
• SMILES: CC(C)[Ti]12OCCN(CCO1)CCO2
• Canonical SMILES: CC([Ti]12OCCN(CCO1)CCO2)C
• InChI: InChI=1S/C6H12NO3.C3H7.Ti/c8-4-1-7(2-5-9)3-6-10;1-3-2;/h1-6H2;3H,1-2H3;/q-3;;+3
• InChIKey: RSUVVMHMKLWZQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propan-2-yl)-2,8,9-trioxa-5-aza-1-titanabicyclo[3.3.3]undecane
• IUPAC Traditional name: 1-isopropyl-2,8,9-trioxa-5-aza-1-titanabicyclo[3.3.3]undecane
• Synonyms: TYZOR® TE organic titanate; Titanium(IV) (triethanolaminato)isopropoxide solution; TYZOR® TE 有机钛酸盐; 钛(IV) (三乙醇胺酸根)异丙醇 溶液

Database IDs

• CAS Number: 74665-17-1
• MDL Number: MFCD00192504
• PubChem SID: 162240199
• PubChem CID: 71311201

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.018297752
• LogD (pH = 7.4): 0.8664607
• Log P: 0.9051
• Molar Refractivity: 49.9621 cm^3
• Polarizability: 22.996689 Å^3
• Polar Surface Area: 30.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 16 °C; 60.8 °F
• Density: 1.087 g/mL at 25 °C

Safety Information

• European Hazard Symbols: Flammable (F); Irritant (Xi)
• UN Number: 1993
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-37/38-41-67
• Safety Statements: 16-26-39
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H315-H318-H335-H336
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338
• RID/ADR: UN 1993 3/PG 2

Product Information

• Concentration: 80 wt. % in isopropanol
• Empirical Formula (Hill Notation): C9H19NO4Ti

DETAILS

Sigma Aldrich - 388173

Packaging
100 mL in glass bottle
Legal Information
TYZOR is a registered trademark of E. I. du Pont de Nemours and Company