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Molecule
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 Mass
- 115.21 g/mol
Identifiers
CAS Registry Number
1118-02-1
SMILES
C[Si](C)(C)N=C=O
InChI Key
NIZHERJWXFHGGU-UHFFFAOYSA-N
InChI
InChI=1S/C4H9NOSi/c1-7(2,3)5-4-6/h1-3H3
Names and Synonyms
- Trimethylsilyl Isocyanate Common Name
- Silane, isocyanatotrimethyl- Synonym
- Isocyanatotrimethylsilane Synonym
- Trimethylsilyl isocyanate Synonym
- Isocyanic acid, trimethylsilyl ester Synonym
- Trimethylisocyanatosilane Synonym
- Orgatix SI 130 Synonym
- Trimethysilyl isocyanate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 115.21 g/mol | CAS Common Chemistry |
| 115.20799999999998 g/mol | RDKit | |
| 115.208 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.867 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 91 °C | CAS Common Chemistry |
| Canonical SMILES | O=C=N[Si](C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H9NOSi/c1-7(2,3)5-4-6/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NIZHERJWXFHGGU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 12.0-12.5 °C | CAS Common Chemistry |
| Name | Trimethylsilyl isocyanate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.43 Ų | RDKit |
| LogP | 1.1571 | RDKit |
| Molar Refractivity | 31.467499999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 115.045340438 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 115.21 g/mol; density = 0.870 g/mL. Edit any field — others recompute live.
