(3Z)-4-(gadoliniooxy)pent-3-en-2-one

• ChemBase ID: 301393
• Molecular Formular: C5H7GdO2
• Molecular Mass: 256.35788
• Monoisotopic Mass: 256.96870746
• SMILES: C/C(=C/C(=O)C)/O[Gd]
• Canonical SMILES: C/C(=C/C(=O)C)/O[Gd]
• InChI: InChI=1S/C5H8O2.Gd/c1-4(6)3-5(2)7;/h3,6H,1-2H3;/q;+1/p-1/b4-3-
• InChIKey: SRSJELWQGOXOSC-LNKPDPKZSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (3Z)-4-(gadoliniooxy)pent-3-en-2-one
• IUPAC Traditional name: (3Z)-4-(gadoliniooxy)pent-3-en-2-one
• Synonyms: Gadolinium(III) 2,4-pentanedionate hydrate

Database IDs

• CAS Number: 14284-87-8
• EC Number: 238-186-2
• MDL Number: MFCD00192188

CALCULATED PROPERTIES

• Acid pKa: 19.455778
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3523
• LogD (pH = 7.4): 0.3523
• Log P: 0.3523
• Molar Refractivity: 27.4249 cm^3
• Polarizability: 16.313473 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 143°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H332-H315-H319
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501

Product Information

• Purity: 99%