bis(3-ethylcyclopenta-2,4-dien-1-ide); dichlorotitaniumbis(ylium)

• ChemBase ID: 138470
• Molecular Formular: C14H18Cl2Ti
• Molecular Mass: 305.06572
• Monoisotopic Mass: 304.02650224
• SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.Cl[Ti+2]Cl
• Canonical SMILES: CCC1=C[CH-]C=C1.CCC1=C[CH-]C=C1.Cl[Ti+2]Cl
• InChI: InChI=1S/2C7H9.2ClH.Ti/c2*1-2-7-5-3-4-6-7;;;/h2*3-6H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2
• InChIKey: HBAOMLCAXJXNPY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(3-ethylcyclopenta-2,4-dien-1-ide); dichlorotitaniumbis(ylium)
• IUPAC Traditional name: bis(3-ethylcyclopenta-2,4-dien-1-ide); dichlorotitaniumbis(ylium)
• Synonyms: Bis(ethylcyclopentadienyl)titanium(IV) dichloride; 双(乙基环戊二烯)二氯化钛(IV)

Database IDs

• CAS Number: 35625-75-3
• MDL Number: MFCD01862447
• PubChem SID: 24873948

CALCULATED PROPERTIES

• Acid pKa: 16.09564
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.18693
• LogD (pH = 7.4): 2.18693
• Log P: 3.1115
• Molar Refractivity: 31.3572 cm^3
• Polarizability: 12.389141 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137-140 °C(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

• Purity: 97%
• Empirical Formula (Hill Notation): C14H18Cl2Ti