1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]zincio}oxy)pent-3-en-2-one dihydrate

• ChemBase ID: 149337
• Molecular Formular: C10H6F12O6Zn
• Molecular Mass: 515.5118784
• Monoisotopic Mass: 513.92641855
• SMILES: C(=C(\O[Zn]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)/C(F)(F)F)/C(=O)C(F)(F)F.O.O
• Canonical SMILES: O=C(C(F)(F)F)/C=C(\C(F)(F)F)/O[Zn]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F.O.O
• InChI: InChI=1S/2C5H2F6O2.2H2O.Zn/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;;/h2*1,12H;2*1H2;/q;;;;+2/p-2
• InChIKey: HHDNHEKLDWSJAJ-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]zincio}oxy)pent-3-en-2-one dihydrate
• IUPAC Traditional name: 1,1,1,5,5,5-hexafluoro-4-({[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]zincio}oxy)pent-3-en-2-one dihydrate
• Synonyms: Hexafluoroacetylacetone zinc derivative; Zinc hexafluoroacetylacetonate dihydrate; 六氟乙酰丙酮锌衍生物; 六氟乙酰丙酮锌 二水合物

Database IDs

• CAS Number: 16743-33-2
• MDL Number: MFCD00150577
• PubChem SID: 162243504; 24866186
• PubChem CID: 56845421

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4422
• LogD (pH = 7.4): 3.4422
• Log P: 3.4422
• Molar Refractivity: 58.2732 cm^3
• Polarizability: 23.840134 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 155 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Linear Formula: Zn(C5HF6O2)2 · 2H2O

DETAILS

Sigma Aldrich - 417858

Packaging
1 g in glass bottle