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

• ChemBase ID: 147574
• Molecular Formular: C10H14BeO4
• Molecular Mass: 207.227942
• Monoisotopic Mass: 207.10139113
• SMILES: [Be](O/C(=C/C(=O)C)/C)O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C\C(=O)C)/O[Be]O/C(=C/C(=O)C)/C
• InChI: InChI=1S/2C5H8O2.Be/c2*1-4(6)3-5(2)7;/h2*3,6H,1-2H3;/q;;+2/p-2
• InChIKey: BBKXDHBLPBKCFR-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(4-oxopent-2-en-2-yl)oxy]beryllio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({[(4-oxopent-2-en-2-yl)oxy]beryllio}oxy)pent-3-en-2-one
• Synonyms: Be(acac)3; Beryllium acetylacetonate; 乙酰丙酮铍

Database IDs

• CAS Number: 10210-64-7
• EC Number: 233-513-5
• MDL Number: MFCD00013485
• PubChem SID: 162241762; 24874121
• PubChem CID: 6025188

CALCULATED PROPERTIES

• Acid pKa: 19.292467
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7046
• LogD (pH = 7.4): 0.7046
• Log P: 0.7046
• Molar Refractivity: 54.8498 cm^3
• Polarizability: 21.759972 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: liquid
• Melting Point: 100-104 °C(lit.)
• Boiling Point: 270 °C(lit.)
• Density: 1.168 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Highly toxic (T+)
• UN Number: 1566
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• Risk Statements: 49-25-26-36/37/38-43-48/23-51/53
• Safety Statements: 53-45-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H319-H330-H335-H350-H372-H411
• GHS Precautionary statements: P201-P260-P273-P280-P284-P301 + P310
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 1566 6.1/PG 2

Product Information

• Purity: 97%
• Linear Formula: [CH3COCH=C(O-)CH3]2Be

DETAILS

Sigma Aldrich - 522791

Packaging
25, 100 g in glass bottle