titanium(4+) ion bis(butan-1-olate) bis(propan-2-olate)

• ChemBase ID: 303815
• Molecular Formular: C14H32O4Ti
• Molecular Mass: 312.26848
• Monoisotopic Mass: 312.1780058
• SMILES: CCCC[O-].CCCC[O-].CC(C)[O-].CC(C)[O-].[Ti+4]
• Canonical SMILES: [O-]C(C)C.[O-]C(C)C.[O-]CCCC.[O-]CCCC.[Ti+4]
• InChI: InChI=1S/2C4H9O.2C3H7O.Ti/c2*1-2-3-4-5;2*1-3(2)4;/h2*2-4H2,1H3;2*3H,1-2H3;/q4*-1;+4
• InChIKey: QWJLLDFFAFDUHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: titanium(4+) ion bis(butan-1-olate) bis(propan-2-olate)
• IUPAC Traditional name: titanium(4+) ion bis(butan-1-olate) bis(propan-2-olate)
• Synonyms: Titanium(IV) butoxy isopropoxy complexes, VERTEC® BIP; 丁醇钛(IV)异丙醇钛(IV)混合体, VERTEC® BIP

Database IDs

• CAS Number: 68955-22-6
• MDL Number: MFCD01324803

CALCULATED PROPERTIES

• Acid pKa: 16.954258
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.80532193
• LogD (pH = 7.4): 0.80532193
• Log P: 0.80532193
• Molar Refractivity: 32.6852 cm^3
• Polarizability: 8.423538 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• UN Number: UN1993
• Hazard Class: 3
• Packing Group: III
• Risk Statements: 10-37/38-41
• Safety Statements: 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS05; GHS07
• GHS Hazard statements: H318-H315-H226-H335
• GHS Precautionary statements: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A