1H-inden-1-yltitaniumtris(ylium) trichloride

• ChemBase ID: 303697
• Molecular Formular: C9H7Cl3Ti
• Molecular Mass: 269.37788
• Monoisotopic Mass: 267.90927956
• SMILES: c1ccc2c(c1)C=CC2[Ti+3].[Cl-].[Cl-].[Cl-]
• Canonical SMILES: [Ti+3]C1C=Cc2c1cccc2.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C9H7.3ClH.Ti/c1-2-5-9-7-3-6-8(9)4-1;;;;/h1-7H;3*1H;/q;;;;+3/p-3
• InChIKey: CLIZITAPNWYUNM-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-inden-1-yltitaniumtris(ylium) trichloride
• IUPAC Traditional name: 1H-inden-1-yltitaniumtris(ylium) trichloride
• Synonyms: (Indenyl)titanium(IV) trichloride; Trichloro(indenyl)titanium(IV); 三氯化茚基钛

Database IDs

• CAS Number: 84365-55-9
• MDL Number: MFCD00269849

CALCULATED PROPERTIES

• Acid pKa: 4.700657
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.523416
• LogD (pH = 7.4): -0.23872502
• Log P: 2.3857
• Molar Refractivity: 38.8035 cm^3
• Polarizability: 17.305632 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline

Safety Information

• Storage Warning: Air & Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 34
• Safety Statements: 20-26-36/37/39-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A

Product Information

• Purity: 98%