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Molecule
3-Cyanopropyltrichlorosilane
CAS: 1071-27-8 · C4H6Cl3NSi
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1071-27-8
- Molecular Formula
- C4H6Cl3NSi
- Molecular Mass
- 202.54 g/mol
Identifiers
CAS Registry Number
1071-27-8
SMILES
N#CCCC[Si](Cl)(Cl)Cl
InChI Key
HMFFOEBLYHLRQN-UHFFFAOYSA-N
InChI
InChI=1S/C4H6Cl3NSi/c5-9(6,7)4-2-1-3-8/h1-2,4H2
Names and Synonyms
- 3-Cyanopropyltrichlorosilane Synonym
- Butanenitrile, 4-(trichlorosilyl)- Synonym
- Butyronitrile, 4-(trichlorosilyl)- Synonym
- 4-(Trichlorosilyl)butanenitrile Synonym
- γ-Cyanopropyltrichlorosilane Synonym
- 3-Cyanopropyltrichlorosilane Synonym
- 4-(Trichlorosilyl)butyronitrile Synonym
- (3-Cyanoporopropyl)trichlorosilane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.54 g/mol | CAS Common Chemistry |
| 202.544 g/mol | RDKit | |
| 202.535 g/mol | chempirical lib | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.302 g/cm3 | 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 |
| 2.9455 | RDKit | |
| 2.85 | chempirical lib | |
| Molar Refractivity | 42.96700000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 200.93350876199997 g/mol | RDKit |
| Boiling Point | 93-94 °C @ 8 Torr | CAS Common Chemistry |
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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Quick conversion
MW = 202.54 g/mol; density = 1.300 g/mL. Edit any field — others recompute live.
