4-({[(4-oxopent-2-en-2-yl)oxy]nickelio}oxy)pent-3-en-2-one

• ChemBase ID: 137729
• Molecular Formular: C10H14NiO4
• Molecular Mass: 256.90916
• Monoisotopic Mass: 256.02455183
• SMILES: C/C(=C\C(=O)C)/O[Ni]O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C\C(=O)C)/O[Ni]O/C(=C/C(=O)C)/C
• InChI: InChI=1S/2C5H8O2.Ni/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2
• InChIKey: BMGNSKKZFQMGDH-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-oxopent-2-en-2-yl)oxy]nickelio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({[(4-oxopent-2-en-2-yl)oxy]nickelio}oxy)pent-3-en-2-one
• Synonyms: Ni(acac)2; 2,4-Pentanedione nickel(II) derivative; Nickel(II) acetylacetonate; 2,4-戊二酮 镍(II) 衍生物; 乙酰丙酮镍(II)

Database IDs

• CAS Number: 3264-82-2
• EC Number: 221-875-7
• MDL Number: MFCD00000024
• Beilstein Number: 4157970
• PubChem SID: 162231990; 24857123; 24859796
• PubChem CID: 44630395

CALCULATED PROPERTIES

• Acid pKa: 19.13614
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.0454
• LogD (pH = 7.4): -0.0454
• Log P: -0.0454
• Molar Refractivity: 54.8498 cm^3
• Polarizability: 23.47894 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 230 °C (dec.)(lit.)

Safety Information

• RTECS: SA2100000
• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 49-22-43
• Safety Statements: 53-36/37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H334-H350
• GHS Precautionary statements: P201-P261-P308 + P313
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges

Product Information

• Purity: 90%; 95%
• Grade: technical grade
• Linear Formula: Ni(C5H7O2)2

DETAILS

Sigma Aldrich - 283657

Packaging
5, 25, 50 g in glass bottle

Sigma Aldrich - 329509

Packaging
25 g in glass bottle