4-(thallanyloxy)pent-3-en-2-one

• ChemBase ID: 147752
• Molecular Formular: C5H7O2Tl
• Molecular Mass: 303.49118
• Monoisotopic Mass: 304.01903146
• SMILES: C/C(=C\C(=O)C)/O[Tl]
• Canonical SMILES: C/C(=C\C(=O)C)/O[Tl]
• InChI: InChI=1S/C5H8O2.Tl/c1-4(6)3-5(2)7;/h3,6H,1-2H3;/q;+1/p-1
• InChIKey: QGQYKYKTENVDSC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(thallanyloxy)pent-3-en-2-one
• IUPAC Traditional name: 4-(thallanyloxy)pent-3-en-2-one
• Synonyms: Th(acac); 2,4-Pentanedione thallium(I) derivative; Thallium(I) acetylacetonate; 2,4-戊二酮 铊(I) 衍生物; 乙酰丙酮铊(I)

Database IDs

• CAS Number: 25955-51-5
• MDL Number: MFCD00013506
• PubChem SID: 24849385; 162241935
• PubChem CID: 71311301

CALCULATED PROPERTIES

• Acid pKa: 19.452446
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2697
• LogD (pH = 7.4): -0.2697
• Log P: -0.2697
• Molar Refractivity: 29.0249 cm^3
• Polarizability: 18.397503 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 134 °C(lit.)

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: TlC5H7O2

DETAILS

Sigma Aldrich - 153885

Packaging
5 g in glass bottle