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

• ChemBase ID: 145213
• Molecular Formular: C10H4CoF12O5
• Molecular Mass: 491.0497984
• Monoisotopic Mass: 490.91990687
• SMILES: C(=C(\O[Co]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)/C(F)(F)F)/C(=O)C(F)(F)F.O
• Canonical SMILES: O=C(C(F)(F)F)/C=C(\C(F)(F)F)/O[Co]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F.O
• InChI: InChI=1S/2C5H2F6O2.Co.H2O/c2*6-4(7,8)2(12)1-3(13)5(9,10)11;;/h2*1,12H;;1H2/q;;+2;/p-2
• InChIKey: XPVNKVXSBTZRRC-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]cobaltio}oxy)pent-3-en-2-one hydrate
• 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]cobaltio}oxy)pent-3-en-2-one hydrate
• Synonyms: Cobalt(II) hexafluoroacetylacetonate hydrate; 双(六氟乙酰丙酮)合钴(II) 水合物

Database IDs

• CAS Number: 206986-92-7
• MDL Number: MFCD00150649
• PubChem SID: 162239423; 24860665
• PubChem CID: 71311147

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7922
• LogD (pH = 7.4): 3.7922
• Log P: 3.7922
• Molar Refractivity: 58.2732 cm^3
• Polarizability: 23.574114 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder or crystals; solid
• Melting Point: 197 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-37/38-40-41
• Safety Statements: 26-36/37/39
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H315-H318-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Compostion: Degree of hydration, 2-3
• Linear Formula: Co(C5HF6O2)2 · xH2O

DETAILS

Sigma Aldrich - 339695

Packaging
5 g in glass bottle