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Molecule
3-Cyanopropyldimethylchlorosilane
CAS: 18156-15-5 · C6H12ClNSi
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 18156-15-5
- Molecular Formula
- C6H12ClNSi
- Molecular Mass
- 161.71 g/mol
Identifiers
CAS Registry Number
18156-15-5
SMILES
C[Si](C)(Cl)CCCC#N
InChI Key
GPIARXZSVWTOMD-UHFFFAOYSA-N
InChI
InChI=1S/C6H12ClNSi/c1-9(2,7)6-4-3-5-8/h3-4,6H2,1-2H3
Names and Synonyms
- 3-Cyanopropyldimethylchlorosilane Synonym
- Butanenitrile, 4-(chlorodimethylsilyl)- Synonym
- Butyronitrile, 4-(chlorodimethylsilyl)- Synonym
- 4-(Chlorodimethylsilyl)butanenitrile Synonym
- Chloro(3-cyanopropyl)dimethylsilane Synonym
- 3-Cyanopropyldimethylchlorosilane Synonym
- 3-Cyanopropyldimethylsilyl chloride Synonym
- 3-(Chlorodimethylsilyl)butyronitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.71 g/mol | CAS Common Chemistry |
| 161.708 g/mol | RDKit | |
| 161.705 g/mol | chempirical lib | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.986 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | N#CCCC[Si](Cl)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12ClNSi/c1-9(2,7)6-4-3-5-8/h3-4,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GPIARXZSVWTOMD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Cyanopropyldimethylchlorosilane | 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 | 2.7340800000000005 | RDKit |
| 2.7341 | RDKit | |
| 2.49 | chempirical lib | |
| Molar Refractivity | 42.98900000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 161.042753594 g/mol | RDKit |
| Boiling Point | 108-109 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
100
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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 = 161.71 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
