Back to Search
Molecule
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
Identifiers
CAS Registry Number
5292-43-3
SMILES
CC(C)(C)OC(=O)CBr
InChI Key
BNWCETAHAJSBFG-UHFFFAOYSA-N
InChI
InChI=1S/C6H11BrO2/c1-6(2,3)9-5(8)4-7/h4H2,1-3H3
Names and Synonyms
- Tert-Butyl Bromoacetate Common Name
- Acetic acid, 2-bromo-, 1,1-dimethylethyl ester Synonym
- Acetic acid, bromo-, tert-butyl ester Synonym
- Acetic acid, bromo-, 1,1-dimethylethyl ester Synonym
- tert-Butyl bromoacetate Synonym
- tert-Butyl α-bromoacetate Synonym
- 1,1-Dimethylethyl bromoacetate Synonym
- 1,1-Dimethylethyl monobromoacetate Synonym
- Bromoacetic acid tert-butyl ester Synonym
- tert-Butyl 2-bromoacetate Synonym
- 1,1-Dimethylethyl 2-bromoacetate Synonym
- NSC 82470 Synonym
- Bromoacetic acid 1,1-dimethylethyl ester Synonym
- 2-Bromoacetic acid tert-butyl ester Synonym
- t-Butyl bromoacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 195.06 g/mol | CAS Common Chemistry |
| 195.05599999999998 g/mol | RDKit | |
| 195.056 g/mol | RDKit | |
| 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 193.994241692 g/mol | RDKit |
| Boiling Point | 50 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 195.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H11BrO2.
