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Molecule
[2-(Trichlorosilyl)Ethyl]Benzene
CAS: 940-41-0 · C8H9Cl3Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 940-41-0
- Molecular Formula
- C8H9Cl3Si
- Molecular Mass
- 239.61 g/mol
Identifiers
CAS Registry Number
940-41-0
SMILES
Cl[Si](Cl)(Cl)CCc1ccccc1
InChI Key
FMYXZXAKZWIOHO-UHFFFAOYSA-N
InChI
InChI=1S/C8H9Cl3Si/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
Names and Synonyms
- [2-(Trichlorosilyl)Ethyl]Benzene Synonym
- Benzene, [2-(trichlorosilyl)ethyl]- Synonym
- Silane, trichlorophenethyl- Synonym
- Silane, trichloro(2-phenylethyl)- Synonym
- [2-(Trichlorosilyl)ethyl]benzene Synonym
- (2-Phenylethyl)trichlorosilane Synonym
- Trichloro(2-phenylethyl)silane Synonym
- Trichlorophenethylsilane Synonym
- Phenethyltrichlorosilane Synonym
- 1-Phenyl-2-(trichlorosilyl)ethane Synonym
- 1-(Trichlorosilyl)-2-phenylethane Synonym
- 2-(Trichlorosilyl)ethylbenzene Synonym
- Trichloro(β-phenylethyl)silane Synonym
- NSC 139848 Synonym
- β-Phenetyltrichlorosilane Synonym
- PETS Synonym
- LP 1990 Synonym
- 3-Phenethyltrichlorosilane Synonym
- Trichloro(phenylethyl)silane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 239.61 g/mol | CAS Common Chemistry |
| 239.605 g/mol | RDKit | |
| 239.596 g/mol | chempirical lib | |
| Density | 1.24 g/cm³ | CAS Common Chemistry |
| 1.240 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 242 °C | CAS Common Chemistry |
| Canonical SMILES | Cl[Si](Cl)(Cl)CCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H9Cl3Si/c9-12(10,11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2 | CAS Common Chemistry |
| InChI Key | InChIKey=FMYXZXAKZWIOHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | [2-(Trichlorosilyl)ethyl]benzene | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.884400000000002 | RDKit |
| 3.8844 | RDKit | |
| 4.0 | chempirical lib | |
| Molar Refractivity | 58.26600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 237.953909858 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 239.61 g/mol; density = 1.240 g/mL. Edit any field — others recompute live.
