(1R)-1-[2-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene; difluorotitanium

• ChemBase ID: 99212
• Molecular Formular: C20H26F2Ti
• Molecular Mass: 352.2842464
• Monoisotopic Mass: 352.14820357
• SMILES: F[Ti]F.C1CCCC2=C1[C@@H](C=C2)CCC1C=CC2=C1CCCC2
• Canonical SMILES: C1CCC2=C(C1)C(CC[C@@H]1C=CC3=C1CCCC3)C=C2.F[Ti]F
• InChI: InChI=1S/C20H26.2FH.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;;;/h9-12,17-18H,1-8,13-14H2;2*1H;/q;;;+2/p-2/t17-,18?;;;/m0.../s1
• InChIKey: FEQYWFMRLNHSMC-HYFUBTONSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R)-1-[2-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene; difluorotitanium
• IUPAC Traditional name: (1R)-1-[2-(4,5,6,7-tetrahydro-1H-inden-1-yl)ethyl]-4,5,6,7-tetrahydro-1H-indene; difluorotitanium
• Synonyms: (S,S)-Ethylenebis(4,5,6,7-tetrahydro-1-indenyl)difluorotitanium(IV)

Database IDs

• CAS Number: 178177-04-3
• MDL Number: MFCD01863622
• PubChem SID: 162085502
• PubChem CID: 22831432

CALCULATED PROPERTIES

• Acid pKa: 16.26767
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9325805
• LogD (pH = 7.4): 4.9325805
• Log P: 4.9325805
• Molar Refractivity: 89.699 cm^3
• Polarizability: 33.784477 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230(dec.)°C

Safety Information

• Storage Warning: Corrosive/Moisture Sensitive/Store under Argon

DETAILS

Apollo Scientific Ltd - PC6741

Precatalyst for the highly enantioselective imine hydrosilylation