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Octadecyltrichlorosilane
CAS: 112-04-9 | C18H37Cl3Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-04-9
Molecular Formula:
C18H37Cl3Si
Molecular Mass:
387.94 g/mol
Names and Synonyms:
Octadecyltrichlorosilane
Silane, trichlorooctadecyl-
Trichlorooctadecylsilane
Octadecyltrichlorosilane
n-Octadecyltrichlorosilane
OTS
Stearyltrichlorosilane
NSC 96644
OTS (silane derivative)
LS 6495
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCC[Si](Cl)(Cl)Cl
InChI:
InChI=1S/C18H37Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3
Key Properties
Boiling Point
223 °C
CAS Common Chemistry
Melting Point
22 °C
CAS Common Chemistry
Density
0.95 g/cm³
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 | 387.94 g/mol | CAS Common Chemistry |
| 387.93899999999985 g/mol | RDKit | |
| 386.173010754 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.950 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Octadecyltrichlorosilane | CAS Common Chemistry |
| Boiling Point | 223 °C | CAS Common Chemistry |
| Canonical SMILES | Cl[Si](Cl)(Cl)CCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C18H37Cl3Si/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-22(19,20)21/h2-18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PYJJCSYBSYXGQQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 22 °C | CAS Common Chemistry |
| Name | Trichlorooctadecylsilane | CAS Common Chemistry |
| Octadecyltrichlorosilane | CAS Common Chemistry | |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 17 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 8.9032 | RDKit |
| Molar Refractivity | 107.66600000000008 | RDKit |
