λ1-thallanylium (3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate

• ChemBase ID: 303453
• Molecular Formular: C11H19O2Tl
• Molecular Mass: 387.65066
• Monoisotopic Mass: 388.11293185
• SMILES: CC(C)(C)/C(=C/C(=O)C(C)(C)C)/[O-].[Tl+]
• Canonical SMILES: [O-]/C(=C\C(=O)C(C)(C)C)/C(C)(C)C.[Tl+]
• InChI: InChI=1S/C11H20O2.Tl/c1-10(2,3)8(12)7-9(13)11(4,5)6;/h7,12H,1-6H3;/q;+1/p-1/b8-7-
• InChIKey: UZBUPFMEVRRXIY-CFYXSCKTSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-thallanylium (3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
• IUPAC Traditional name: λ^1-thallanylium (3Z)-2,2,6,6-tetramethyl-5-oxohept-3-en-3-olate
• Synonyms: Thallium(I) 2,2,6,6-tetramethyl-3,5-heptanedionate; Tl(TMHD); (2,2,6,6-Tetramethyl-3,5-heptanedionato)thallium(I); (2,2,6,6-四甲基-3,5-庚二酮)铊(I)

Database IDs

• CAS Number: 56713-38-3
• MDL Number: MFCD00070465

CALCULATED PROPERTIES

• Acid pKa: 9.938291
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4095163
• LogD (pH = 7.4): 3.408277
• Log P: 3.4095323
• Molar Refractivity: 66.2857 cm^3
• Polarizability: 21.147709 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 159-164°C
• Boiling Point: 110°C/0.1mm subl.

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: UN1707
• Hazard Class: 6.1
• Packing Group: II
• Risk Statements: 26/28-33-51/53
• Safety Statements: 13-28-45-61
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Hazard statements: H300-H330-H373-H411
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P405-P501A