Back to Search
Acetic Acid, 2-Bromo-, Trimethylsilyl Ester
CAS: 18291-80-0 | C5H11BrO2Si
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18291-80-0
Molecular Formula:
C5H11BrO2Si
Molecular Mass:
211.13 g/mol
Names and Synonyms:
Acetic Acid, 2-Bromo-, Trimethylsilyl Ester
Acetic acid, 2-bromo-, trimethylsilyl ester
Acetic acid, bromo-, trimethylsilyl ester
Silanol, trimethyl-, bromoacetate
Trimethylsilyl bromoacetate
Bromoacetic acid trimethylsilyl ester
Identifiers:
SMILES:
C[Si](C)(C)OC(=O)CBr
InChI:
InChI=1S/C5H11BrO2Si/c1-9(2,3)8-5(7)4-6/h4H2,1-3H3
Key Properties
Boiling Point
57 °C @ Press: 9 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 | 211.13 g/mol | CAS Common Chemistry |
| 211.13099999999997 g/mol | RDKit | |
| 209.971168222 g/mol | RDKit | |
| Density | 1.30 g/cm³ | CAS Common Chemistry |
| 1.299 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 57 °C @ Press: 9 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O[Si](C)(C)C)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C5H11BrO2Si/c1-9(2,3)8-5(7)4-6/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZCHHFMWUDHXPFN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Acetic acid, 2-bromo-, trimethylsilyl ester | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.7593999999999999 | RDKit |
| Molar Refractivity | 43.23200000000002 | RDKit |
