(1S,2'S)-1',1'-difluoro-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]titanacyclopentane-2',1''-indene]

• ChemBase ID: 150210
• Molecular Formular: C20H24F2Ti
• Molecular Mass: 350.2683664
• Monoisotopic Mass: 350.13255351
• SMILES: C1CCC2=C(C1)C=C[C@]12CC[C@]2([Ti]1(F)F)C=CC1=C2CCCC1
• Canonical SMILES: F[Ti]1(F)[C@]2(C=CC3=C2CCCC3)CC[C@]21C=CC1=C2CCCC1
• InChI: InChI=1S/C20H24.2FH.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;;;/h9-12H,1-8,13-14H2;2*1H;/q;;;+2/p-2
• InChIKey: VGPFGDXZVLJUHC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2'S)-1',1'-difluoro-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]titanacyclopentane-2',1''-indene]
• IUPAC Traditional name: (1S,2'S)-1',1'-difluoro-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]titanacyclopentane-2',1''-indene]
• Synonyms: [(S,S)-Ethylenebis(4,5,6,7-tetrahydro-1-indenyl)]difluorotitanium(IV); [(S,S)-乙烯基双(4,5,6,7-四氢-1-茚基)]二氟化钛(IV)

Database IDs

• CAS Number: 178177-04-3
• MDL Number: MFCD01863622
• PubChem SID: 162244371
• PubChem CID: 16709911

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.429
• LogD (pH = 7.4): 3.429
• Log P: 3.429
• Molar Refractivity: 90.3206 cm^3
• Polarizability: 35.8008 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 230 °C (dec.)(lit.)
• Optical Rotation: [α]21/D -1161°, c = 0.07 in methylene chloride

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): C20H24F2Ti

DETAILS

Sigma Aldrich - 497495

Packaging
100 mg in glass bottle