[4-(benzyloxy)phenyl]tributylstannane

• ChemBase ID: 89614
• Molecular Formular: C25H38OSn
• Molecular Mass: 473.26962
• Monoisotopic Mass: 474.19445984
• SMILES: [Sn](c1ccc(cc1)OCc1ccccc1)(CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](c1ccc(cc1)OCc1ccccc1)(CCCC)CCCC
• InChI: InChI=1S/C13H11O.3C4H9.Sn/c1-3-7-12(8-4-1)11-14-13-9-5-2-6-10-13;3*1-3-4-2;/h1,3-10H,11H2;3*1,3-4H2,2H3
• InChIKey: DRDMDSYSKAAPQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(benzyloxy)phenyl]tributylstannane
• IUPAC Traditional name: [4-(benzyloxy)phenyl]tributylstannane
• Synonyms: [4-(Benzyloxy)phenyl]tributylstannane; Benzyl 4-(tributylstannyl)phenyl ether; 1-(Benzyloxy)-4-(tributylstannyl)benzene; [4-(Benzyloxy)phenyl]tributyltin; (4-Benzyloxyphenyl)tributylstannane; (4-苄氧基苯基)三丁基锡烷

Database IDs

• CAS Number: 145745-05-7
• MDL Number: MFCD17015282
• PubChem SID: 162076480
• PubChem CID: 10600540

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.6548
• LogD (pH = 7.4): 6.6548
• Log P: 6.6548
• Molar Refractivity: 114.9658 cm^3
• Polarizability: 49.80943 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: >110 °C; >110°C; >230 °F
• Density: 1.128; 1.128 g/cm3 at 25 °C
• Refractive Index: n20/D 1.546

Safety Information

• Storage Warning: Toxic
• 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): C25H38OSn

DETAILS

Sigma Aldrich - 721131

Packaging
1 g in glass bottle
Application
Reactant for:
• Preparation of epoxy-substituted aryl alkenes by Stille coupling reactions with allylic carbonates1
• Preparation of polycyclic meroterpenoids based on Stille couplings and titanocene catalysis2