titanium(4+) ion tetramethanolate

• ChemBase ID: 303866
• Molecular Formular: C4H12O4Ti
• Molecular Mass: 172.00268
• Monoisotopic Mass: 172.02150516
• SMILES: C[O-].C[O-].C[O-].C[O-].[Ti+4]
• Canonical SMILES: C[O-].C[O-].C[O-].C[O-].[Ti+4]
• InChI: InChI=1S/4CH3O.Ti/c4*1-2;/h4*1H3;/q4*-1;+4
• InChIKey: ITNVWQNWHXEMNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: titanium(4+) ion tetramethanolate
• IUPAC Traditional name: titanium(4+) ion tetrakis(methoxide)
• Synonyms: Methyl orthotitanate; Methyl titanate(IV); Titanium(IV) methoxide; 四甲醇钛(IV)

Database IDs

• CAS Number: 992-92-7
• EC Number: 213-596-4
• MDL Number: MFCD00014883

CALCULATED PROPERTIES

• Acid pKa: 15.775593
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -0.51857704
• LogD (pH = 7.4): -0.5185771
• Log P: -0.51857704
• Molar Refractivity: 18.8116 cm^3
• Polarizability: 2.9253356 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Granular/ lump
• Melting Point: 200-210^o
• Boiling Point: 243^o/52mm
• Flash Point: 48°C(118°F)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Flammable (F); X
• UN Number: UN3181
• Hazard Class: 4.1
• Packing Group: III
• Risk Statements: 11-20/21/22-36
• Safety Statements: 16-26-36/37
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS07
• GHS Hazard statements: H228-H302-H312-H332-H319
• GHS Precautionary statements: P210-P241-P261-P305+P351+P338-P302+P352-P501A

Product Information

• Purity: 95%