4-({bis[(4-oxopent-2-en-2-yl)oxy]terbio}oxy)pent-3-en-2-one hydrate

• ChemBase ID: 146581
• Molecular Formular: C15H23O7Tb
• Molecular Mass: 474.26426
• Monoisotopic Mass: 474.06972408
• SMILES: C/C(=C/C(=O)C)/O[Tb](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C.O
• Canonical SMILES: C/C(=C/C(=O)C)/O[Tb](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C.O
• InChI: InChI=1S/3C5H8O2.H2O.Tb/c3*1-4(6)3-5(2)7;;/h3*3,6H,1-2H3;1H2;/q;;;;+3/p-3
• InChIKey: MRUSPMJZFLPYOU-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]terbio}oxy)pent-3-en-2-one hydrate
• IUPAC Traditional name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]terbio}oxy)pent-3-en-2-one hydrate
• Synonyms: Tb(acac)3; 2,4-Pentanedione terbium(III) derivative; Terbium 2,4-pentanedionate; Terbium(III) acetylacetonate hydrate; 2,4-戊二酮 铽(III) 衍生物; 2,4-戊二酸铽; 乙酰丙酮铽(III) 水合物

Database IDs

• MDL Number: MFCD01321390
• PubChem SID: 162240775; 24871929
• PubChem CID: 71311223

CALCULATED PROPERTIES

• Acid pKa: 18.943684
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0569
• LogD (pH = 7.4): 1.0569
• Log P: 1.0569
• Molar Refractivity: 82.2747 cm^3
• Polarizability: 36.39493 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 127 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-20/21/22-36/37/38
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H361
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99.9% trace metals basis
• Linear Formula: Tb(C5H7O2)3 · xH2O

DETAILS

Sigma Aldrich - 484008

Application
Used in the preparation of a new family of monoporphyrinates interesting for their photochemical and magnetic properties and synthetic applications.1
Packaging
1 g in glass bottle