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1,1-Dimethylethyl 2-Bromo-2-Methylpropanoate
CAS: 23877-12-5 | C8H15BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23877-12-5
Molecular Formula:
C8H15BrO2
Molecular Mass:
223.11 g/mol
Names and Synonyms:
1,1-Dimethylethyl 2-Bromo-2-Methylpropanoate
Propanoic acid, 2-bromo-2-methyl-, 1,1-dimethylethyl ester
Propionic acid, 2-bromo-2-methyl-, tert-butyl ester
1,1-Dimethylethyl 2-bromo-2-methylpropanoate
tert-Butyl α-bromoisobutyrate
tert-Butyl 2-bromo-2-methylpropionate
tert-Butyl 2-bromoisobutyrate
2-Bromo-2-methylpropionic acid tert-butyl ester
2-Bromo-2-methylpropanoic acid tert-butyl ester
2-Bromoisobutyric acid tert-butyl ester
2-Bromo-2-methylpropanoic acid tert-butyl ester
tert-Butyl 2-bromo-2-methylpropanoate
tert-Butyl 2-bromo-2,2-dimethylacetate
2-Bromoisobutyric acid tert-butyl ester
Identifiers:
SMILES:
CC(C)(C)OC(=O)C(C)(C)Br
InChI:
InChI=1S/C8H15BrO2/c1-7(2,3)11-6(10)8(4,5)9/h1-5H3
Key Properties
Boiling Point
35-37 °C @ Press: 1.0 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 | 223.11 g/mol | CAS Common Chemistry |
| 223.10999999999996 g/mol | RDKit | |
| 222.02554182 g/mol | RDKit | |
| Boiling Point | 35-37 °C @ Press: 1.0 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C)C(Br)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H15BrO2/c1-7(2,3)11-6(10)8(4,5)9/h1-5H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IGVNJALYNQVQIT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,1-Dimethylethyl 2-bromo-2-methylpropanoate | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.5016000000000007 | RDKit |
| Molar Refractivity | 48.851000000000035 | RDKit |
