bis(cyclohexanethiol); tetrachlorotitanium

• ChemBase ID: 303407
• Molecular Formular: C12H24Cl4S2Ti
• Molecular Mass: 422.12796
• Monoisotopic Mass: 419.95529979
• SMILES: C1CC(CCC1)S.C1C(CCCC1)S.[Ti](Cl)(Cl)(Cl)Cl
• Canonical SMILES: Cl[Ti](Cl)(Cl)Cl.SC1CCCCC1.SC1CCCCC1
• InChI: InChI=1S/2C6H12S.4ClH.Ti/c2*7-6-4-2-1-3-5-6;;;;;/h2*6-7H,1-5H2;4*1H;/q;;;;;;+4/p-4
• InChIKey: ZKFMHFWNBYZOOE-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(cyclohexanethiol); tetrachlorotitanium
• IUPAC Traditional name: bis(cyclohexanethiol); titanium tetrachloride
• Synonyms: Tetrachlorobis(cyclohexylmercapto)titanium(IV); Bis(mercaptocyclohexane)titanium tetrachloride; 双(巯基环己烷)四氯化钛

Database IDs

• CAS Number: 149391-23-1
• MDL Number: MFCD00171702

CALCULATED PROPERTIES

• Acid pKa: 10.066618
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 2.428274
• LogD (pH = 7.4): 2.4274175
• Log P: 2.428285
• Molar Refractivity: 35.3533 cm^3
• Polarizability: 14.121942 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 76-80°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Corrosive (C)
• UN Number: UN3261
• Hazard Class: 8
• Packing Group: II
• Risk Statements: 14-34
• Safety Statements: 26-36/37/39-45
• TSCA Listed: 否
• GHS Pictograms: GHS05
• GHS Hazard statements: H314-H318
• GHS Precautionary statements: P280-P303+P361+P353-P305+P351+P338-P310-P402+P404

Product Information

• Purity: 99.9% (metals basis)