1-[2-(4,5,6,7-tetrahydro-2H-inden-2-id-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-inden-2-ide; dichlorotitaniumbis(ylium)

• ChemBase ID: 150740
• Molecular Formular: C20H24Cl2Ti
• Molecular Mass: 383.17756
• Monoisotopic Mass: 382.07345243
• SMILES: C1CCC2=C([CH-]C=C2C1)CCC1=C2C(=C[CH-]1)CCCC2.Cl[Ti+2]Cl
• Canonical SMILES: C1CCC2=C[CH-]C(=C2C1)CCC1=C2CCCCC2=C[CH-]1.Cl[Ti+2]Cl
• InChI: InChI=1S/C20H24.2ClH.Ti/c1-3-7-19-15(5-1)9-11-17(19)13-14-18-12-10-16-6-2-4-8-20(16)18;;;/h9-12H,1-8,13-14H2;2*1H;/q-2;;;+4/p-2
• InChIKey: UJJAOWFZXGMHLK-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4,5,6,7-tetrahydro-2H-inden-2-id-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-inden-2-ide; dichlorotitaniumbis(ylium)
• IUPAC Traditional name: 1-[2-(4,5,6,7-tetrahydro-2H-inden-2-id-1-yl)ethyl]-4,5,6,7-tetrahydro-2H-inden-2-ide; dichlorotitaniumbis(ylium)
• Synonyms: Dichloro[rac-ethylenebis(4,5,6,7-tetrahydro-1-indenyl)]titanium(IV); [rac-乙烯双(4,5,6,7-四氢-1-茚基)]二氯化钛(IV)

Database IDs

• CAS Number: 112531-75-6
• MDL Number: MFCD02093632
• PubChem SID: 24873121

CALCULATED PROPERTIES

• Acid pKa: 15.696604
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.8452644
• LogD (pH = 7.4): 4.8452644
• Log P: 7.3724
• Molar Refractivity: 86.6746 cm^3
• Polarizability: 33.253742 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 256-261 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 14-34
• 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 1759 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Empirical Formula (Hill Notation): C20H24Cl2Ti

DETAILS

Sigma Aldrich - 497436

Packaging
1 g in glass bottle