dichlorotitaniumbis(ylium); bis(pentamethylcyclopenta-2,4-dien-1-ide)

• ChemBase ID: 138572
• Molecular Formular: C20H30Cl2Ti
• Molecular Mass: 389.2252
• Monoisotopic Mass: 388.12040262
• SMILES: CC1=C([C-](C(=C1C)C)C)C.CC1=C([C-](C(=C1C)C)C)C.Cl[Ti+2]Cl
• Canonical SMILES: C[C-]1C(=C(C(=C1C)C)C)C.C[C-]1C(=C(C(=C1C)C)C)C.Cl[Ti+2]Cl
• InChI: InChI=1S/2C10H15.2ClH.Ti/c2*1-6-7(2)9(4)10(5)8(6)3;;;/h2*1-5H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: LFMFRUBOWDXPAI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: dichlorotitaniumbis(ylium); bis(pentamethylcyclopenta-2,4-dien-1-ide)
• IUPAC Traditional name: dichlorotitaniumbis(ylium); bis(pentamethylcyclopenta-2,4-dien-1-ide)
• Synonyms: Bis(pentamethylcyclopentadienyl)titanium(IV) dichloride; 双(五甲基环戊二烯)二氯化钛(IV)

Database IDs

• CAS Number: 11136-36-0
• MDL Number: MFCD00049153
• PubChem SID: 24872848

CALCULATED PROPERTIES

• Acid pKa: 16.574366
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.7594643
• LogD (pH = 7.4): 2.7594643
• Log P: 4.3233
• Molar Refractivity: 46.921 cm^3
• Polarizability: 17.660542 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 190 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C20H30Cl2Ti