europium(3+) ion (2E)-1,1,1-trifluoro-4-oxo-4-(thiophen-2-yl)but-2-en-2-olate bis((2Z)-1,1,1-trifluoro-4-oxo-4-(thiophen-2-yl)but-2-en-2-olate) trihydrate

• ChemBase ID: 303711
• Molecular Formular: C24H18EuF9O9S3
• Molecular Mass: 869.5389488
• Monoisotopic Mass: 869.91815414
• SMILES: c1csc(c1)C(=O)/C=C(/[O-])\C(F)(F)F.c1csc(c1)C(=O)/C=C(\[O-])/C(F)(F)F.c1csc(c1)C(=O)/C=C(\[O-])/C(F)(F)F.O.O.O.[Eu+3]
• Canonical SMILES: [O-]/C(=C\C(=O)c1cccs1)/C(F)(F)F.[O-]/C(=C\C(=O)c1cccs1)/C(F)(F)F.[O-]/C(=C/C(=O)c1cccs1)/C(F)(F)F.O.O.O.[Eu+3]
• InChI: InChI=1S/3C8H5F3O2S.Eu.3H2O/c3*9-8(10,11)7(13)4-5(12)6-2-1-3-14-6;;;;/h3*1-4,13H;;3*1H2/q;;;+3;;;/p-3/b7-4+;2*7-4-
• InChIKey: HYCOVVIYZWGBPS-DJYXSNHRSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: europium(3+) ion (2E)-1,1,1-trifluoro-4-oxo-4-(thiophen-2-yl)but-2-en-2-olate bis((2Z)-1,1,1-trifluoro-4-oxo-4-(thiophen-2-yl)but-2-en-2-olate) trihydrate
• IUPAC Traditional name: europium(3+) ion (2E)-1,1,1-trifluoro-4-oxo-4-(thiophen-2-yl)but-2-en-2-olate bis((2Z)-1,1,1-trifluoro-4-oxo-4-(thiophen-2-yl)but-2-en-2-olate) trihydrate
• Synonyms: Europium(III) thenoyltrifluoroacetonate hydrate; Tris(4,4,4-trifluoro-1-(2-thienyl)-1,3-butanediono)europium(III) hydrate; 三(4,4,4-三氟-1-(2-噻吩)-1,3-丁二酮)铕(III)水合物

Database IDs

• CAS Number: 14054-87-6
• EC Number: 237-892-8
• MDL Number: MFCD00041948

CALCULATED PROPERTIES

• Acid pKa: 4.612657
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3412004
• LogD (pH = 7.4): -0.4220813
• Log P: 2.280283
• Molar Refractivity: 57.047 cm^3
• Polarizability: 16.149744 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Soluble in methanol, toluene
• Apperance: Powder
• Melting Point: 143-144°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A