4-({bis[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)oxy]chromio}oxy)-1,1,1-trifluoropent-3-en-2-one

• ChemBase ID: 136914
• Molecular Formular: C15H12CrF9O6
• Molecular Mass: 511.2339088
• Monoisotopic Mass: 510.98952458
• SMILES: C/C(=C/C(=O)C(F)(F)F)/O[Cr](O/C(=C\C(=O)C(F)(F)F)/C)O/C(=C/C(=O)C(F)(F)F)/C
• Canonical SMILES: C/C(=C/C(=O)C(F)(F)F)/O[Cr](O/C(=C/C(=O)C(F)(F)F)/C)O/C(=C\C(=O)C(F)(F)F)/C
• InChI: InChI=1S/3C5H5F3O2.Cr/c3*1-3(9)2-4(10)5(6,7)8;/h3*2,9H,1H3;/q;;;+3/p-3
• InChIKey: ZRECTAUIPJYNRS-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)oxy]chromio}oxy)-1,1,1-trifluoropent-3-en-2-one
• IUPAC Traditional name: 4-({bis[(5,5,5-trifluoro-4-oxopent-2-en-2-yl)oxy]chromio}oxy)-1,1,1-trifluoropent-3-en-2-one
• Synonyms: Chromium(III) trifluoroacetylacetonate; 三(三氟-2,4-戊二酮酸)铬(III)

Database IDs

• CAS Number: 14592-89-3
• MDL Number: MFCD00059456
• PubChem SID: 24872993; 162231181
• PubChem CID: 71310007

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6408
• LogD (pH = 7.4): 3.6408
• Log P: 3.6408
• Molar Refractivity: 85.3053 cm^3
• Polarizability: 32.696507 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 140 °C(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
• 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: Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges

Product Information

• Purity: ≥99.9% trace metals basis
• Linear Formula: Cr(C5H4F3O2)3

DETAILS

Sigma Aldrich - 495697

Packaging
5 g in glass bottle