3-({[(4-oxo-4-phenylbut-2-en-2-yl)oxy]cobaltio}oxy)-1-phenylbut-2-en-1-one

• ChemBase ID: 147142
• Molecular Formular: C20H18CoO4
• Molecular Mass: 381.28772
• Monoisotopic Mass: 381.05370406
• SMILES: C/C(=C\C(=O)c1ccccc1)/O[Co]O/C(=C/C(=O)c1ccccc1)/C
• Canonical SMILES: C/C(=C\C(=O)c1ccccc1)/O[Co]O/C(=C/C(=O)c1ccccc1)/C
• InChI: InChI=1S/2C10H10O2.Co/c2*1-8(11)7-10(12)9-5-3-2-4-6-9;/h2*2-7,11H,1H3;/q;;+2/p-2
• InChIKey: JEMVMUWUMZLULL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(4-oxo-4-phenylbut-2-en-2-yl)oxy]cobaltio}oxy)-1-phenylbut-2-en-1-one
• IUPAC Traditional name: 3-({[(4-oxo-4-phenylbut-2-en-2-yl)oxy]cobaltio}oxy)-1-phenylbut-2-en-1-one
• Synonyms: Cobalt(II) benzoylacetonate; 苯甲酰丙酮酸钴(II)

Database IDs

• CAS Number: 14128-95-1
• EC Number: 237-981-1
• MDL Number: MFCD00013243
• PubChem SID: 162241333; 24859047
• PubChem CID: 11291962

CALCULATED PROPERTIES

• Acid pKa: 16.419928
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.2562
• LogD (pH = 7.4): 2.2562
• Log P: 2.2562
• Molar Refractivity: 95.3818 cm^3
• Polarizability: 38.730457 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: powder
• Melting Point: 125 °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: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: [C6H5COCH=C(O-)CH3]2Co

DETAILS

Sigma Aldrich - 316881

Packaging
5 g in glass bottle