4-({bis[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]scandio}oxy)-1,1,1,5,5,5-hexafluoropent-3-en-2-one

• ChemBase ID: 149729
• Molecular Formular: C15H3F18O6Sc
• Molecular Mass: 666.1078876
• Monoisotopic Mass: 665.92013268
• SMILES: C(=C(\O[Sc](O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)/C(F)(F)F)/C(=O)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)/C=C(\C(F)(F)F)/O[Sc](O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F)O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F
• InChI: InChI=1S/3C5H2F6O2.Sc/c3*6-4(7,8)2(12)1-3(13)5(9,10)11;/h3*1,12H;/q;;;+3/p-3
• InChIKey: DWCYUTXXZMNFLG-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]scandio}oxy)-1,1,1,5,5,5-hexafluoropent-3-en-2-one
• IUPAC Traditional name: 4-({bis[(1,1,1,5,5,5-hexafluoro-4-oxopent-2-en-2-yl)oxy]scandio}oxy)-1,1,1,5,5,5-hexafluoropent-3-en-2-one
• Synonyms: Scandium(III) hexafluoroacetylacetonate; 六氟乙酰基丙酮酸钪

Database IDs

• CAS Number: 18990-42-6
• MDL Number: MFCD00070432
• PubChem SID: 162243891; 24878560
• PubChem CID: 71311425

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.2883
• LogD (pH = 7.4): 6.2883
• Log P: 6.2883
• Molar Refractivity: 87.4098 cm^3
• Polarizability: 33.174877 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 93-96 °C

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

• Linear Formula: Sc(C5HF6O2)3

DETAILS

Sigma Aldrich - 541818

Packaging
1 g in glass bottle