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Tert-Butyl Bromoacetate
CAS: 5292-43-3 | C6H11BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5292-43-3
Molecular Formula:
C6H11BrO2
Molecular Mass:
195.06 g/mol
Names and Synonyms:
Tert-Butyl Bromoacetate
Acetic acid, 2-bromo-, 1,1-dimethylethyl ester
Acetic acid, bromo-, tert-butyl ester
Acetic acid, bromo-, 1,1-dimethylethyl ester
tert-Butyl bromoacetate
tert-Butyl α-bromoacetate
1,1-Dimethylethyl bromoacetate
1,1-Dimethylethyl monobromoacetate
Bromoacetic acid tert-butyl ester
tert-Butyl 2-bromoacetate
1,1-Dimethylethyl 2-bromoacetate
NSC 82470
Bromoacetic acid 1,1-dimethylethyl ester
2-Bromoacetic acid tert-butyl ester
t-Butyl bromoacetate
Identifiers:
SMILES:
CC(C)(C)OC(=O)CBr
InChI:
InChI=1S/C6H11BrO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3
Key Properties
Boiling Point
50 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
44-47 °C
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 | 195.06 g/mol | CAS Common Chemistry |
| 195.05599999999998 g/mol | RDKit | |
| 193.994241692 g/mol | RDKit | |
| Boiling Point | 50 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C6H11BrO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BNWCETAHAJSBFG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44-47 °C | CAS Common Chemistry |
| Name | tert-Butyl bromoacetate | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 1.723 | RDKit |
| Molar Refractivity | 39.63900000000001 | RDKit |
