titanium(4+) ion tetrakis(propan-1-olate)

• ChemBase ID: 303814
• Molecular Formular: C12H28O4Ti
• Molecular Mass: 284.21532
• Monoisotopic Mass: 284.14670568
• SMILES: CCC[O-].CCC[O-].CCC[O-].CCC[O-].[Ti+4]
• Canonical SMILES: [O-]CCC.[O-]CCC.[O-]CCC.[O-]CCC.[Ti+4]
• 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: titanium(4+) ion tetrakis(propan-1-olate)
• IUPAC Traditional name: titanium(4+) ion tetrakis(propan-1-olate)
• Synonyms: Tetra-n-propoxytitanium(IV); Tetra-n-propyl orthotitanate(IV); Titanium(IV) n-propoxide, VERTEC® NPT; 四正丙醇钛(IV), VERTEC® NPT

Database IDs

• CAS Number: 3087-37-4
• EC Number: 221-411-3
• MDL Number: MFCD00009365

CALCULATED PROPERTIES

• Acid pKa: 16.84662
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.36075327
• LogD (pH = 7.4): 0.36075327
• Log P: 0.36075327
• Molar Refractivity: 28.0842 cm^3
• Polarizability: 6.5838666 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: 20°C
• Boiling Point: 58°C/1mm
• Flash Point: 42°C(109°F)
• Density: 0.9550
• Refractive Index: 1.4986

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN2413
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-36
• Safety Statements: 26
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H226-H319
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P403+P235-P501A

Product Information

• Purity: 98+%