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

• ChemBase ID: 148074
• Molecular Formular: C10H10Cl2Ti
• Molecular Mass: 248.9594
• Monoisotopic Mass: 247.96390198
• SMILES: C1=C[CH-]C=C1.C1=C[CH-]C=C1.Cl[Ti+2]Cl
• Canonical SMILES: [CH-]1C=CC=C1.[CH-]1C=CC=C1.Cl[Ti+2]Cl
• InChI: InChI=1S/2C5H5.2ClH.Ti/c2*1-2-4-5-3-1;;;/h2*1-5H;2*1H;/q2*-1;;;+4/p-2
• InChIKey: YMNCCEXICREQQV-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclopenta-2,4-dien-1-ide); dichlorotitaniumbis(ylium)
• IUPAC Traditional name: bis(cyclopentadienide); dichlorotitaniumbis(ylium)
• Synonyms: Cp2TiCl2; Dichlorobis(1,3-cyclopentadiene)titanium; Dichlorodicyclopentadienyltitanium; Dichlorotitanocene; Di(cyclopentadienyl)titanium(IV) dichloride; Titanocene dichloride; Bis(cyclopentadienyl)titanium(IV) dichloride; 二氯二茂钛; 二氯双(环戊二烯基)钛(IV); 双(环戊二烯基)二氯化钛(IV)

Database IDs

• CAS Number: 1271-19-8
• EC Number: 215-035-9
• MDL Number: MFCD00003723
• PubChem SID: 24854058

CALCULATED PROPERTIES

• Acid pKa: 16.226988
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.499
• LogD (pH = 7.4): 1.499
• Log P: 2.248
• Molar Refractivity: 21.715 cm^3
• Polarizability: 8.791516 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 260-280 °C (dec.)(lit.)
• Density: 1.6 g/mL at 25 °C(lit.)

Safety Information

• RTECS: XR2050000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 37/38
• Safety Statements: 36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H335
• GHS Precautionary statements: P261
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10Cl2Ti

DETAILS

Sigma Aldrich - 234826

Application
One-pot synthesis of α-methylene-γ-butyrolactones from benzaldehydes and bromomethylacrylates.1
Packaging
10, 50 g in glass bottle