Back to Search
Trioctyltin Chloride
CAS: 2587-76-0 | C24H51ClSn
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2587-76-0
Molecular Formula:
C24H51ClSn
Molecular Mass:
493.84 g/mol
Names and Synonyms:
Trioctyltin Chloride
Stannane, chlorotrioctyl-
Trioctyltin chloride
Tin, chlorotrioctyl-
Chlorotrioctylstannane
Chlorotrioctyltin
Tri-n-octyltin chloride
NSC 65479
Trioctylchlorostannane
Identifiers:
SMILES:
[CH2]CCCCCCC.[CH2]CCCCCCC.[CH2]CCCCCCC.[Cl-].[Sn+]
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
Key Properties
Boiling Point
193-198 °C @ Press: 0.1 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
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 | |
| Boiling Point | 193-198 °C @ Press: 0.1 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 121.95300000000012 | RDKit |
