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Molecule
Trioctyltin Chloride
CAS: 2587-76-0 · C24H51ClSn
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2587-76-0
- Molecular Formula
- C24H51ClSn
- Molecular Mass
- 493.84 g/mol
Identifiers
CAS Registry Number
2587-76-0
SMILES
[CH2]CCCCCCC.[CH2]CCCCCCC.[CH2]CCCCCCC.[Cl-].[Sn+]
InChI Key
MCNGJXAXOJDJKO-UHFFFAOYSA-M
InChI
InChI=1S/3C8H17.ClH.Sn/c3*1-3-5-7-8-6-4-2;;/h3*1,3-8H2,2H3;1H;/q;;;;+1/p-1
Names and Synonyms
- Trioctyltin Chloride Synonym
- Stannane, chlorotrioctyl- Synonym
- Trioctyltin chloride Synonym
- Tin, chlorotrioctyl- Synonym
- Chlorotrioctylstannane Synonym
- Chlorotrioctyltin Synonym
- Tri-n-octyltin chloride Synonym
- NSC 65479 Synonym
- Trioctylchlorostannane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 493.84 g/mol | CAS Common Chemistry |
| 493.8360000000001 g/mol | RDKit | |
| 494.270124012 g/mol | RDKit | |
| 496.856 g/mol | chempirical lib | |
| Canonical SMILES | Cl[Sn](CCCCCCCC)(CCCCCCCC)CCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/3C8H17.ClH.Sn/c3*1-3-5-7-8-6-4-2;;/h3*1,3-8H2,2H3;1H;/q;;;;+1/p-1 | CAS Common Chemistry |
| InChI Key | InChIKey=MCNGJXAXOJDJKO-UHFFFAOYSA-M | CAS Common Chemistry |
| Name | Trioctyltin chloride | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 15 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 6.166170000000006 | RDKit |
| 6.1662 | RDKit | |
| Molar Refractivity | 121.95300000000012 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.875 | RDKit |
| Exact Mass | 493.836 g/mol | RDKit |
| Boiling Point | 193-198 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 493.84 g/mol. Edit any field — others recompute live.
