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1,1-Dimethylethyl 2-Bromopropanoate
CAS: 39149-80-9 | C7H13BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
39149-80-9
Molecular Formula:
C7H13BrO2
Molecular Mass:
209.08 g/mol
Names and Synonyms:
1,1-Dimethylethyl 2-Bromopropanoate
Propanoic acid, 2-bromo-, 1,1-dimethylethyl ester
Propionic acid, 2-bromo-, tert-butyl ester
1,1-Dimethylethyl 2-bromopropanoate
tert-Butyl 2-bromopropionate
tert-Butyl α-bromopropionate
tert-Butyl 2-bromopropanoate
1,1-Dimethylethyl 2-bromopropionate
2-Bromopropionic acid tert-butyl ester
Identifiers:
SMILES:
CC(Br)C(=O)OC(C)(C)C
InChI:
InChI=1S/C7H13BrO2/c1-5(8)6(9)10-7(2,3)4/h5H,1-4H3
Key Properties
Boiling Point
51-52 °C @ Press: 10 Torr
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 | 209.08 g/mol | CAS Common Chemistry |
| 209.08299999999997 g/mol | RDKit | |
| 208.009891756 g/mol | RDKit | |
| Boiling Point | 51-52 °C @ Press: 10 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H13BrO2/c1-5(8)6(9)10-7(2,3)4/h5H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CVAWKJKISIPBOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 2-bromopropanoate | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | 2.1115 | RDKit |
| Molar Refractivity | 44.23400000000002 | RDKit |
