bis(2H-inden-2-ide); dichlorotitaniumbis(ylium)

• ChemBase ID: 148922
• Molecular Formular: C18H14Cl2Ti
• Molecular Mass: 349.07676
• Monoisotopic Mass: 347.99520211
• SMILES: c1cc2=C[CH-]C=c2cc1.c1cc2=C[CH-]C=c2cc1.Cl[Ti+2]Cl
• Canonical SMILES: [CH-]1C=c2c(=C1)cccc2.[CH-]1C=c2c(=C1)cccc2.Cl[Ti+2]Cl
• InChI: InChI=1S/2C9H7.2ClH.Ti/c2*1-2-5-9-7-3-6-8(9)4-1;;;/h2*1-7H;2*1H;/q2*-1;;;+4/p-2
• InChIKey: ISKWZMPUHSDEID-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2H-inden-2-ide); dichlorotitaniumbis(ylium)
• IUPAC Traditional name: bis(2H-inden-2-ide); dichlorotitaniumbis(ylium)
• Synonyms: Bisindenyltitanium dichloride; Dichlorobis(indenyl)titanium(IV); 二氯二茚基钛

Database IDs

• CAS Number: 12113-02-9
• MDL Number: MFCD00799514
• PubChem SID: 24869912

CALCULATED PROPERTIES

• Log P: 3.2502
• Molar Refractivity: 38.1652 cm^3
• Polarizability: 16.447489 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 18.711124
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.2931
• LogD (pH = 7.4): 2.2931

PROPERTIES

Physical Property

• Melting Point: 190-200 °C(lit.)

Safety Information

• RTECS: XR2056000
• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 3

Product Information

• Empirical Formula (Hill Notation): C18H14Cl2Ti

DETAILS

Sigma Aldrich - 461822

Packaging
1 g in glass bottle