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Ethanol, 2-(Trichlorosilyl)-, 1-Acetate
CAS: 18204-80-3 | C4H7Cl3O2Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18204-80-3
Molecular Formula:
C4H7Cl3O2Si
Molecular Mass:
221.54 g/mol
Names and Synonyms:
Ethanol, 2-(Trichlorosilyl)-, 1-Acetate
Ethanol, 2-(trichlorosilyl)-, 1-acetate
Ethanol, 2-(trichlorosilyl)-, acetate
(2-Acetoxyethyl)trichlorosilane
2-(Trichlorosilyl)ethyl acetate
Identifiers:
SMILES:
CC(=O)OCC[Si](Cl)(Cl)Cl
InChI:
InChI=1S/C4H7Cl3O2Si/c1-4(8)9-2-3-10(5,6)7/h2-3H2,1H3
Key Properties
Boiling Point
143 °C @ Press: 70 Torr
CAS Common Chemistry
Density
1.27 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 | 221.54 g/mol | CAS Common Chemistry |
| 221.543 g/mol | RDKit | |
| 219.928089034 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.272 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 143 °C @ Press: 70 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC[Si](Cl)(Cl)Cl)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7Cl3O2Si/c1-4(8)9-2-3-10(5,6)7/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DPFKBFAYVWIVRK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Ethanol, 2-(trichlorosilyl)-, 1-acetate | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 2.2047999999999996 | RDKit |
| Molar Refractivity | 44.753000000000014 | RDKit |
