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Trimethylsilyl Isocyanate
CAS: 1118-02-1 | C4H9NOSi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1118-02-1
Molecular Formula:
C4H9NOSi
Molecular Weight:
115.20799999999998 g/mol
Names and Synonyms:
Trimethylsilyl Isocyanate
Trimethysilyl isocyanate
Orgatix SI 130
Trimethylisocyanatosilane
Isocyanic acid, trimethylsilyl ester
Trimethylsilyl isocyanate
Isocyanatotrimethylsilane
Silane, isocyanatotrimethyl-
Identifiers:
SMILES:
C[Si](C)(C)N=C=O
InChI:
InChI=1S/C4H9NOSi/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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 115.21 g/mol | Legacy Database |
| LogP | 1.1571 | RDKit |
| density | 0.87 g/cm³ | Legacy Database |
| cas-boiling-point | 91 °C None | Legacy Database |
| cas-canonical-smile | O=C=N[Si](C)(C)C None | Legacy Database |
| cas-density | 0.867 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C4H9NOSi/c1-7(2,3)5-4-6/h1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NIZHERJWXFHGGU-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 12.0-12.5 °C None | Legacy Database |
| cas-name | Trimethylsilyl isocyanate None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 115.20799999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 115.045340438 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 | 29.43 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.467499999999987 | RDKit |
