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

• ChemBase ID: 303906
• Molecular Formular: C28H28O4Ti
• Molecular Mass: 476.38652
• Monoisotopic Mass: 476.14670568
• SMILES: Cc1ccc(cc1)[O-].Cc1ccc(cc1)[O-].Cc1ccc(cc1)[O-].Cc1ccc(cc1)[O-].[Ti+4]
• Canonical SMILES: [O-]c1ccc(cc1)C.[O-]c1ccc(cc1)C.[O-]c1ccc(cc1)C.[O-]c1ccc(cc1)C.[Ti+4]
• InChI: InChI=1S/4C7H8O.Ti/c4*1-6-2-4-7(8)5-3-6;/h4*2-5,8H,1H3;/q;;;;+4/p-4
• InChIKey: AUNOEGVNJAATOQ-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: titanium(4+) ion tetrakis(4-methylbenzen-1-olate)
• IUPAC Traditional name: titanium(4+) ion tetrakis(4-methylbenzenolate)
• Synonyms: Titanium(IV) cresylate; Titanium(IV) methylphenoxide, tech.; 甲酚钛(IV)

Database IDs

• CAS Number: 28503-70-0
• EC Number: 249-057-5
• MDL Number: MFCD00061534

CALCULATED PROPERTIES

• Acid pKa: 10.357335
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.183096
• LogD (pH = 7.4): 2.1826255
• Log P: 2.183102
• Molar Refractivity: 43.6304 cm^3
• Polarizability: 12.4377165 Å^3
• Polar Surface Area: 23.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Liquid
• Melting Point: -36°C
• Boiling Point: 230-240°C/0.01mm
• Flash Point: 66°C(150°F)
• Density: 1.055

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A