chromium(3+) ion tris(4-oxopent-2-en-2-olate)

• ChemBase ID: 108810
• Molecular Formular: C15H21CrO6
• Molecular Mass: 349.31974
• Monoisotopic Mass: 349.07432089
• SMILES: [Cr+3].CC(=O)/C=C(/C)\[O-].CC(=O)/C=C(/C)\[O-].CC(=O)/C=C(/C)\[O-]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[Cr+3]
• InChI: InChI=1S/3C5H8O2.Cr/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
• InChIKey: JWORPXLMBPOPPU-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: chromium(3+) ion tris(4-oxopent-2-en-2-olate); chromium(3+) ion tris((2Z)-4-oxopent-2-en-2-olate)
• IUPAC Traditional name: chromium(3+) tris(4-oxopent-2-en-2-olate); chromium(3+) ion tris((2Z)-4-oxopent-2-en-2-olate)
• Synonyms: CHROMIC ACETYLACETONATE; Chromium(III) acetylacetonate; Tris(2,4-pentanedionato)chromium(III); Chromium(III) 2,4-pentanedionate; 乙酰丙酮铬(III)

Database IDs

• CAS Number: 21679-31-2
• EC Number: 244-526-0
• MDL Number: MFCD00000015
• PubChem SID: 162094350
• PubChem CID: 5484009

CALCULATED PROPERTIES

• Acid pKa: 9.890059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34448203
• LogD (pH = 7.4): 0.34309724
• Log P: 0.3444997
• Molar Refractivity: 39.1896 cm^3
• Polarizability: 10.113493 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Insoluble in water. Soluble in toluene, acetic acid
• Apperance: Crystalline
• Melting Point: 216°C
• Boiling Point: 340°C
• Density: 1.35

Safety Information

• RTECS: GB7575000
• European Hazard Symbols: Nature polluting (N); Irritant (Xi); Harmful (Xn)
• Risk Statements: 36/38; R:22-58
• Safety Statements: 26-37; S:36/37/39-61
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319
• GHS Precautionary statements: P280-P305+P351+P338-P302+P352-P321-P362-P332+P313

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 05208809

MP Biomedicals Rare Chemical collection

REFERENCES

• Catalyzes the oxidative cleavage of methacrylic to pyruvic esters by hydrogen peroxide: Chem. Lett., 99 (1989).