tin(4+) ion bis((2Z)-4-oxopent-2-en-2-olate) dichloride

• ChemBase ID: 303135
• Molecular Formular: C10H14Cl2O4Sn
• Molecular Mass: 387.82276
• Monoisotopic Mass: 387.92910829
• SMILES: C/C(=C/C(=O)C)/[O-].C/C(=C/C(=O)C)/[O-].[Cl-].[Cl-].[Sn+4]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O-]/C(=C\C(=O)C)/C.[Cl-].[Cl-].[Sn+4]
• 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/b2*4-3-
• InChIKey: DTMARTPDQMQTRX-VGKOASNMSA-J

NAMES AND DATABASE IDS

Names

• IUPAC name: tin(4+) ion bis((2Z)-4-oxopent-2-en-2-olate) dichloride
• IUPAC Traditional name: tin(4+) ion bis((2Z)-4-oxopent-2-en-2-olate) dichloride
• Synonyms: Bis(acetylacetonato)dichlorotin(IV); Tin(IV) bis(acetylacetonate) chloride; Tin(IV) chloride bis(2,4-pentanedionate); 双乙酰丙酮氯化锡(IV)

Database IDs

• CAS Number: 16919-46-3
• EC Number: 240-972-5
• MDL Number: MFCD00015316

CALCULATED PROPERTIES

• Acid pKa: 9.890059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34448203
• LogD (pH = 7.4): 0.34309724
• Log P: 0.3444997
• Molar Refractivity: 39.1896 cm^3
• Polarizability: 10.113493 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline
• Melting Point: 199°C

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: X
• UN Number: UN3146
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22-36/37/38
• Safety Statements: 9-26-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%