tetrapropoxytitanium

• ChemBase ID: 148080
• Molecular Formular: C12H28O4Ti
• Molecular Mass: 284.21532
• Monoisotopic Mass: 284.14670568
• SMILES: CCCO[Ti](OCCC)(OCCC)OCCC
• Canonical SMILES: CCCO[Ti](OCCC)(OCCC)OCCC
• InChI: InChI=1S/4C3H7O.Ti/c4*1-2-3-4;/h4*2-3H2,1H3;/q4*-1;+4
• InChIKey: HKJYVRJHDIPMQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrapropoxytitanium
• IUPAC Traditional name: tetrapropoxytitanium
• Synonyms: Tetrapropyl orthotitanate; Titanium(IV) propoxide; 钛酸正丙酯; 异丙醇钛

Database IDs

• CAS Number: 3087-37-4
• EC Number: 221-411-3
• MDL Number: MFCD00009365
• Beilstein Number: 4146685
• PubChem SID: 162242257; 24855261; 24889063
• PubChem CID: 4379755

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.0112
• LogD (pH = 7.4): 4.0112
• Log P: 4.0112
• Molar Refractivity: 65.278 cm^3
• Polarizability: 29.110382 Å^3
• Polar Surface Area: 36.92 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Boiling Point: 170 °C/3 mmHg(lit.)
• Flash Point: 100.4 °F; 38 °C
• Density: 1.033 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.499; n20/D 1.499(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2413
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10-36/37/38
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS02; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H226-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2413 3/PG 3

Product Information

• Purity: 98%
• Grade: technical
• Linear Formula: Ti(OC3H7)4

DETAILS

Sigma Aldrich - 253081

Packaging
100, 500 g in glass bottle