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

• ChemBase ID: 139013
• Molecular Formular: C5H4F3O2Tl
• Molecular Mass: 357.4625696
• Monoisotopic Mass: 357.99076603
• SMILES: C/C(=C\C(=O)C(F)(F)F)/O[Tl]
• Canonical SMILES: [Tl]O/C(=C/C(=O)C(F)(F)F)/C
• InChI: InChI=1S/C5H5F3O2.Tl/c1-3(9)2-4(10)5(6,7)8;/h2,9H,1H3;/q;+1/p-1
• InChIKey: OIDHRVWTLISQKC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-4-(thallanyloxy)pent-3-en-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-4-(thallanyloxy)pent-3-en-2-one
• Synonyms: 1,1,1-Trifluoro-2,4-pentanedione thallium(I) derivative; Thallium(I) trifluoroacetylacetonate; 1,1,1-三氟-2,4-戊二酮 铊(I) 衍生物; 铊(I)三氟乙酰丙酮

Database IDs

• CAS Number: 54412-40-7
• MDL Number: MFCD00192498
• PubChem SID: 162233264
• PubChem CID: 71310203

CALCULATED PROPERTIES

• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.8416
• LogD (pH = 7.4): 0.8416
• Log P: 0.8416
• Molar Refractivity: 30.0351 cm^3
• Polarizability: 18.524097 Å^3

PROPERTIES

Physical Property

• Melting Point: 110 °C (dec.)(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

• Purity: 97%
• Empirical Formula (Hill Notation): C5H4F3O2Tl