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

• ChemBase ID: 150090
• Molecular Formular: C15H23NdO7
• Molecular Mass: 459.57892
• Monoisotopic Mass: 457.05210108
• SMILES: C/C(=C/C(=O)C)/O[Nd](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C.O
• Canonical SMILES: C/C(=C/C(=O)C)/O[Nd](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C.O
• InChI: InChI=1S/3C5H8O2.Nd.H2O/c3*1-4(6)3-5(2)7;;/h3*3,6H,1-2H3;;1H2/q;;;+3;/p-3
• InChIKey: ZOWCSWGOVNMTLL-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]neodymio}oxy)pent-3-en-2-one hydrate
• IUPAC Traditional name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]neodymio}oxy)pent-3-en-2-one hydrate
• Synonyms: Nd(acac)3; Neodymium(III) 2,4-pentanedionate; 2,4-Pentanedione neodymium(III) derivative; Neodymium(III) acetylacetonate hydrate; 2,4-戊二酮 钕(III) 衍生物; 乙酰丙酮钕(III) 水合物

Database IDs

• CAS Number: 64438-52-4
• MDL Number: MFCD00674047
• PubChem SID: 162244252; 24869694
• PubChem CID: 71311441

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: 36.004955 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 143 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332
• GHS Precautionary statements: P280-P305 + P351 + P338

Product Information

• Linear Formula: Nd(C5H7O2)3 · xH2O

DETAILS

Sigma Aldrich - 460427

Packaging
10 g in glass bottle