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3-Cyanopropyltrichlorosilane
CAS: 1071-27-8 | C4H6Cl3NSi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1071-27-8
Molecular Formula:
C4H6Cl3NSi
Molecular Mass:
202.54 g/mol
Names and Synonyms:
3-Cyanopropyltrichlorosilane
Butanenitrile, 4-(trichlorosilyl)-
Butyronitrile, 4-(trichlorosilyl)-
4-(Trichlorosilyl)butanenitrile
γ-Cyanopropyltrichlorosilane
3-Cyanopropyltrichlorosilane
4-(Trichlorosilyl)butyronitrile
(3-Cyanoporopropyl)trichlorosilane
Identifiers:
SMILES:
N#CCCC[Si](Cl)(Cl)Cl
InChI:
InChI=1S/C4H6Cl3NSi/c5-9(6,7)4-2-1-3-8/h1-2,4H2
Key Properties
Boiling Point
93-94 °C @ Press: 8 Torr
CAS Common Chemistry
Density
1.30 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 | 202.54 g/mol | CAS Common Chemistry |
| 202.544 g/mol | RDKit | |
| 200.93350876199997 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.302 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 93-94 °C @ Press: 8 Torr | CAS Common Chemistry |
| Canonical SMILES | N#CCCC[Si](Cl)(Cl)Cl | CAS Common Chemistry |
| InChI | InChI=1S/C4H6Cl3NSi/c5-9(6,7)4-2-1-3-8/h1-2,4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=HMFFOEBLYHLRQN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Cyanopropyltrichlorosilane | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 2.9454800000000017 | RDKit |
| Molar Refractivity | 42.96700000000001 | RDKit |
