tributyl(2H)stannane

• ChemBase ID: 138758
• Molecular Formular: C12H28Sn
• Molecular Mass: 291.05172
• Monoisotopic Mass: 292.1212949
• SMILES: [Sn](CCCC)(CCCC)CCCC
• Canonical SMILES: CCCC[Sn](CCCC)CCCC
• InChI: InChI=1S/3C4H9.Sn/c3*1-3-4-2;/h3*1,3-4H2,2H3
• InChIKey: PIILXFBHQILWPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tributyl(^2H)stannane
• IUPAC Traditional name: tributyl(^2H)stannane
• Synonyms: Tributyltin deuteride; Deutero tri-n-butylstannane; Tri-n-butyltin deuteride; Tributyl-stannane-d; Tributylhydro-d-tin; Tributyldeuteriostannane; Tributylstannyl Deuteride; Tributyltin Deuteride; Tri-n-butyltin Deuteride; 三丁基氘代锡; 氘代三正丁基锡

Database IDs

• CAS Number: 6180-99-0
• EC Number: 211-704-4
• MDL Number: MFCD00064886
• Beilstein Number: 4126434
• PubChem SID: 162233009
• PubChem CID: 2733350

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.2027
• LogD (pH = 7.4): 3.2027
• Log P: 3.2027
• Molar Refractivity: 59.2157 cm^3
• Polarizability: 28.1632 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Liquid
• Boiling Point: 65°C/0.6mm; 65°C/0.6mmHg
• Flash Point: 104 °F; 40 °C; 40°C(104°F)
• Density: 1.082 g/mL at 25 °C(lit.); 1.103
• Refractive Index: 1.4720; n20/D 1.472(lit.)

Safety Information

• Storage Warning: Air & Moisture Sensitive; Air and Moisture Sensitive
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T)
• UN Number: 1993; UN2929
• German water hazard class: 3
• Hazard Class: 3; 6.1
• Packing Group: 3; II
• Risk Statements: 10-21-25-36/38-48/23/25-50/53; 11-21-25-36/38-48/23/25-50/53
• Safety Statements: 36/37/39-45-60-61
• TSCA Listed: 否
• GHS Pictograms: GHS02; GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H312-H315-H319-H372-H410; H301-H312-H315-H319-H372-H226-H400-H410
• GHS Precautionary statements: P273-P280-P301 + P310-P305 + P351 + P338-P314-P501; P280-P273-P309-P310-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 96%
• Isotopic Purity: 98 atom % D
• Linear Formula: [CH3(CH2)3]3SnD

DETAILS

Sigma Aldrich - 341037

Application
Deuterated analog of TBTH used for introduction of deuterium under free radical conditions and for physical chemistry studies.1,2

Toronto Research Chemicals - T774052

Dangerous for the environment.

REFERENCES

• Reducing agent, cf Tri-n-butyltin hydride, A13298, providing a convenient means of preparing specifically-deuterated compounds from the corresponding halide.
• Used in combination with the catalyst derived from (R)- or (S)-BINOL and Ti(O-i-Pr)₄ for the asymmetric reduction of aldehydes to chiral monodeutero primary alcohols (RCHDOH): J. Org. Chem., 61, 7638 (1996).