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Trimethylsilyl Isothiocyanate
CAS: 2290-65-5 | C4H9NSSi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2290-65-5
Molecular Formula:
C4H9NSSi
Molecular Weight:
131.27599999999998 g/mol
Names and Synonyms:
Trimethylsilyl Isothiocyanate
Silane, isothiocyanatotrimethyl-
Trimethylisothiocyanatosilane
Trimethylsilyl isothiocyanate
Isothiocyanatotrimethylsilane
Identifiers:
SMILES:
C[Si](C)(C)N=C=S
InChI:
InChI=1S/C4H9NSSi/c1-7(2,3)5-4-6/h1-3H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 131.27599999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 131.022496818 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 12.36 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.9241 | RDKit |
| molecular_mass | 131.28 g/mol | Legacy Database |
| density | 0.93 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Trimethylsilyl_isothiocyanate None | Legacy Database |
| cas-boiling-point | 144 °C None | Legacy Database |
| cas-canonical-smile | S=C=N[Si](C)(C)C None | Legacy Database |
| cas-density | 0.931 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NSSi/c1-7(2,3)5-4-6/h1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XLTUPERVRFLGLJ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -33 °C None | Legacy Database |
| cas-name | Isothiocyanatotrimethylsilane None | Legacy Database |
| wikipedia-name | Trimethylsilyl isothiocyanate None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 38.372000000000014 | RDKit |
