1,1,1,5,5,5-hexafluoro-4-(thallanyloxy)pent-3-en-2-one

• ChemBase ID: 149660
• Molecular Formular: C5HF6O2Tl
• Molecular Mass: 411.4339592
• Monoisotopic Mass: 411.96250059
• SMILES: C(=C(\C(F)(F)F)/O[Tl])/C(=O)C(F)(F)F
• Canonical SMILES: [Tl]O/C(=C\C(=O)C(F)(F)F)/C(F)(F)F
• InChI: InChI=1S/C5H2F6O2.Tl/c6-4(7,8)2(12)1-3(13)5(9,10)11;/h1,12H;/q;+1/p-1
• InChIKey: YHQMYQKZMHUWEZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,5,5,5-hexafluoro-4-(thallanyloxy)pent-3-en-2-one
• IUPAC Traditional name: 1,1,1,5,5,5-hexafluoro-4-(thallanyloxy)pent-3-en-2-one
• Synonyms: Thallium(I) hexafluoroacetylacetonate; 六氟乙酰丙酮铊(I)

Database IDs

• CAS Number: 15444-43-6
• MDL Number: MFCD00064761
• PubChem SID: 24865305; 162243823
• PubChem CID: 16693763

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4741
• LogD (pH = 7.4): 1.4741
• Log P: 1.4741
• Molar Refractivity: 30.7366 cm^3
• Polarizability: 18.829855 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 1707
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 26/28-33-51/53
• Safety Statements: 13-28-45-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H330-H373-H411
• GHS Precautionary statements: P260-P264-P273-P284-P301 + P310-P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1707 6.1/PG 2

Product Information

• Linear Formula: TlC5HF6O2