tributylstannyl benzoate

• ChemBase ID: 138650
• Molecular Formular: C19H32O2Sn
• Molecular Mass: 411.15718
• Monoisotopic Mass: 412.14242426
• SMILES: CCCC[Sn](CCCC)(CCCC)OC(=O)c1ccccc1
• Canonical SMILES: CCCC[Sn](OC(=O)c1ccccc1)(CCCC)CCCC
• InChI: InChI=1S/C7H6O2.3C4H9.Sn/c8-7(9)6-4-2-1-3-5-6;3*1-3-4-2;/h1-5H,(H,8,9);3*1,3-4H2,2H3;/q;;;;+1/p-1
• InChIKey: JUEAPPHORMOWPK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: tributylstannyl benzoate
• IUPAC Traditional name: stannane,(benzoyloxy)tributyl
• Synonyms: Tributyltin benzoate; 三正丁基苯甲酸锡

Database IDs

• CAS Number: 4342-36-3
• EC Number: 224-399-8
• MDL Number: MFCD00078009
• PubChem SID: 24866537; 162232901
• PubChem CID: 16682834

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.1686
• LogD (pH = 7.4): 6.1686
• Log P: 6.1686
• Molar Refractivity: 91.2643 cm^3
• Polarizability: 40.342236 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.193 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5182(lit.)

Safety Information

• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 2788
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 21-25-36/38-48/23/25-50/53
• Safety Statements: 36/37/39-45-60-61
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H312-H315-H319-H372-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P314-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2788 6.1/PG 3

Product Information

• Purity: 98%
• Linear Formula: C6H5CO2Sn[(CH2)3CH3]3

DETAILS

Sigma Aldrich - 423882

Packaging
5, 25 mL in glass bottle