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Methyl 2-Bromo-2-Methylpropanoate
CAS: 23426-63-3 | C5H9BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23426-63-3
Molecular Formula:
C5H9BrO2
Molecular Mass:
181.03 g/mol
Names and Synonyms:
Methyl 2-Bromo-2-Methylpropanoate
Propanoic acid, 2-bromo-2-methyl-, methyl ester
Propionic acid, 2-bromo-2-methyl-, methyl ester
Methyl 2-bromo-2-methylpropanoate
α-Bromoisobutyric acid methyl ester
Methyl 2-bromo-2-methylpropionate
Methyl 2-bromoisobutyrate
Methyl α-bromo-α-methylpropionate
Methyl α-bromoisobutyrate
2-Bromo-2-methylpropanoic acid methyl ester
2-Bromoisobutyric acid methyl ester
NSC 406890
Methyl 2-bromoisobutanoate
2-Bromo-2-methylpropionic acid methyl ester
2-Bromomethyl methacrylate
Methyl α,α-dimethylbromoacetate
Methyl 2-bromoisobutylate
Methyl bromodimethylacetate
Identifiers:
SMILES:
COC(=O)C(C)(C)Br
InChI:
InChI=1S/C5H9BrO2/c1-5(2,6)4(7)8-3/h1-3H3
Key Properties
Boiling Point
52 °C @ Press: 19 Torr
CAS Common Chemistry
Density
1.33 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 | 181.03 g/mol | CAS Common Chemistry |
| 181.029 g/mol | RDKit | |
| 179.978591628 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.331 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 52 °C @ Press: 19 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C(Br)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H9BrO2/c1-5(2,6)4(7)8-3/h1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PQUSVJVVRXWKDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 2-bromo-2-methylpropanoate | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.3329 | RDKit |
| Molar Refractivity | 35.022 | RDKit |
