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

• ChemBase ID: 146450
• Molecular Formular: C10H14Br2O4Sn
• Molecular Mass: 476.72476
• Monoisotopic Mass: 475.82807693
• SMILES: C/C(=C\C(=O)C)/O[Sn](O/C(=C/C(=O)C)/C)(Br)Br
• Canonical SMILES: C/C(=C\C(=O)C)/O[Sn](O/C(=C/C(=O)C)/C)(Br)Br
• InChI: InChI=1S/2C5H8O2.2BrH.Sn/c2*1-4(6)3-5(2)7;;;/h2*3,6H,1-2H3;2*1H;/q;;;;+4/p-4
• InChIKey: KVKLTXKAUBLTRX-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({dibromo[(4-oxopent-2-en-2-yl)oxy]stannyl}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({dibromo[(4-oxopent-2-en-2-yl)oxy]stannyl}oxy)pent-3-en-2-one
• Synonyms: Tin(IV) bis(acetylacetonate) dibromide; 双(乙酰丙酮)二溴化锡(IV)

Database IDs

• CAS Number: 16894-10-3
• MDL Number: MFCD00075325
• PubChem SID: 162240646; 24861332
• PubChem CID: 16694678

CALCULATED PROPERTIES

• Acid pKa: 19.114128
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.9252
• LogD (pH = 7.4): -2.9252
• Log P: -2.9252
• Molar Refractivity: 72.3202 cm^3
• Polarizability: 31.957094 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-184 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20/21/22-34-40
• Safety Statements: 26-27-28-36/37/39-45
• GHS Pictograms: GHS05; GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H312-H314-H332-H351
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 97%
• Linear Formula: [CH3COCH=C(O-)CH3]2SnBr2

DETAILS

Sigma Aldrich - 345539

Packaging
5 g in glass bottle