tributyl[3-(tributylstannyl)phenyl]stannane

• ChemBase ID: 89611
• Molecular Formular: C30H58Sn2
• Molecular Mass: 656.18352
• Monoisotopic Mass: 658.25823986
• SMILES: [Sn](c1cccc(c1)[Sn](CCCC)(CCCC)CCCC)(CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1cccc(c1)[Sn](CCCC)(CCCC)CCCC)(CCCC)CCCC
• InChI: InChI=1S/C6H4.6C4H9.2Sn/c1-2-4-6-5-3-1;6*1-3-4-2;;/h1-3,6H;6*1,3-4H2,2H3
• InChIKey: ASPLJNIVVPATHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl[3-(tributylstannyl)phenyl]stannane
• IUPAC Traditional name: tributyl[3-(tributylstannyl)phenyl]stannane
• Synonyms: 1,3-Bis(tributylstannanyl)benzene; 1,3-Bis(tributylstannyl)benzene; Benzene-1,3-diylbis(tributylstannane); 1,3-Bis(tributylstannyl)benzene; 1,3-双(三丁基锡)苯; 1,3-双(三丁基甲锡烷基)苯

Database IDs

• CAS Number: 24344-61-4
• MDL Number: MFCD16876063
• PubChem SID: 162076478
• PubChem CID: 14387897

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 8.2152
• LogD (pH = 7.4): 8.2152
• Log P: 8.2152
• Molar Refractivity: 141.722 cm^3
• Polarizability: 65.14931 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 20

PROPERTIES

Physical Property

• Boiling Point: 215-216°C/1.8mm
• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.148; 1.148 g/mL at 25 °C
• Refractive Index: n20/D 1.520

Safety Information

• Storage Warning: Toxic/Harmful/Irritant
• 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
• RID/ADR: UN 2788 6.1/PG 3

Product Information

• Empirical Formula (Hill Notation): C30H58Sn2

DETAILS

Sigma Aldrich - 721190

Packaging
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of covalent analogs of DNA base pairs and triplets from 9-benzyl-6-chloropurine via a Stille cross-coupling reaction1