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

• ChemBase ID: 146617
• Molecular Formular: C10H14Cl2O4Sn
• Molecular Mass: 387.82276
• Monoisotopic Mass: 387.92910829
• SMILES: C/C(=C\C(=O)C)/O[Sn](Cl)(Cl)O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C\C(=O)C)/O[Sn](O/C(=C/C(=O)C)/C)(Cl)Cl
• InChI: InChI=1S/2C5H8O2.2ClH.Sn/c2*1-4(6)3-5(2)7;;;/h2*3,6H,1-2H3;2*1H;/q;;;;+4/p-4
• InChIKey: DTMARTPDQMQTRX-UHFFFAOYSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({dichloro[(4-oxopent-2-en-2-yl)oxy]stannyl}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({dichloro[(4-oxopent-2-en-2-yl)oxy]stannyl}oxy)pent-3-en-2-one
• Synonyms: Tin(IV) bis(acetylacetonate) dichloride; 双(乙酰丙酮)二氯化锡(IV)

Database IDs

• CAS Number: 16919-46-3
• EC Number: 240-972-5
• MDL Number: MFCD00015316
• PubChem SID: 24865263; 162240811
• PubChem CID: 16694679

CALCULATED PROPERTIES

• Acid pKa: 19.109566
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -3.5264
• LogD (pH = 7.4): -3.5264
• Log P: -3.5264
• Molar Refractivity: 67.1224 cm^3
• Polarizability: 29.751102 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 204-206 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• 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
• 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: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3261 8/PG 2

Product Information

• Purity: 98%
• Linear Formula: [CH3COCH=C(O-)CH3]2SnCl2

DETAILS

Sigma Aldrich - 404659

Packaging
5 g in glass bottle