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

• ChemBase ID: 150996
• Molecular Formular: C20H24Cl2Ti
• Molecular Mass: 383.17756
• Monoisotopic Mass: 382.07345243
• SMILES: C1CCC2=C(C1)C=C[C@@]12CC[C@@]2([Ti]1(Cl)Cl)C=CC1=C2CCCC1
• Canonical SMILES: Cl[Ti]1(Cl)[C@@]2(C=CC3=C2CCCC3)CC[C@@]21C=CC1=C2CCCC1
• 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/p-2
• InChIKey: JCEDTJKHTKLRJD-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2'R)-1',1'-dichloro-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]titanacyclopentane-2',1''-indene]
• IUPAC Traditional name: (1R,2'R)-1',1'-dichloro-4,4'',5,5'',6,6'',7,7''-octahydrodispiro[indene-1,5'-[1]titanacyclopentane-2',1''-indene]
• Synonyms: Dichloro[(R,R)-ethylenebis(4,5,6,7-tetrahydro-1-indenyl)]titanium(IV); [(R,R)-乙烯双(4,5,6,7-四氢-1-茚基)]二氯化钛(IV)

Database IDs

• CAS Number: 83462-45-7
• MDL Number: MFCD01863617
• PubChem SID: 162245155
• PubChem CID: 15781962

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.013
• LogD (pH = 7.4): 4.013
• Log P: 4.013
• Molar Refractivity: 99.5906 cm^3
• Polarizability: 40.046974 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175-180 °C(lit.)
• Optical Rotation: [α]21/D +3489°, c = 0.07 in methylene chloride

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• 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 3261 8/PG 2
• Supplemental Hazard Statements: Reacts violently with water.

Product Information

• Empirical Formula (Hill Notation): C20H24Cl2Ti

DETAILS

Sigma Aldrich - 497444

Packaging
100 mg in glass bottle