Back to Search
Molecule
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
Identifiers
CAS Registry Number
23426-63-3
SMILES
COC(=O)C(C)(C)Br
InChI Key
PQUSVJVVRXWKDG-UHFFFAOYSA-N
InChI
InChI=1S/C5H9BrO2/c1-5(2,6)4(7)8-3/h1-3H3
Names and Synonyms
- Methyl 2-Bromo-2-Methylpropanoate Common Name
- Propanoic acid, 2-bromo-2-methyl-, methyl ester Synonym
- Propionic acid, 2-bromo-2-methyl-, methyl ester Synonym
- Methyl 2-bromo-2-methylpropanoate Synonym
- α-Bromoisobutyric acid methyl ester Synonym
- Methyl 2-bromo-2-methylpropionate Synonym
- Methyl 2-bromoisobutyrate Synonym
- Methyl α-bromo-α-methylpropionate Synonym
- Methyl α-bromoisobutyrate Synonym
- 2-Bromo-2-methylpropanoic acid methyl ester Synonym
- 2-Bromoisobutyric acid methyl ester Synonym
- NSC 406890 Synonym
- Methyl 2-bromoisobutanoate Synonym
- 2-Bromo-2-methylpropionic acid methyl ester Synonym
- 2-Bromomethyl methacrylate Synonym
- Methyl α,α-dimethylbromoacetate Synonym
- Methyl 2-bromoisobutylate Synonym
- Methyl bromodimethylacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 181.03 g/mol | CAS Common Chemistry |
| 181.029 g/mol | RDKit | |
| Density | 1.33 g/cm³ | CAS Common Chemistry |
| 1.331 g/cm3 @ 20 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 179.978591628 g/mol | RDKit |
| Boiling Point | 52 °C @ 19 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 = 181.03 g/mol; density = 1.330 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H9BrO2.
