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Methyl 2-Bromoacetate
CAS: 96-32-2 | C3H5BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
96-32-2
Molecular Formula:
C3H5BrO2
Molecular Mass:
152.98 g/mol
Names and Synonyms:
Methyl 2-Bromoacetate
Acetic acid, 2-bromo-, methyl ester
Acetic acid, bromo-, methyl ester
Methyl bromoacetate
Bromoacetic acid methyl ester
Methyl α-bromoacetate
Methyl monobromoacetate
Methyl 2-bromoacetate
Carbomethoxymethyl bromide
2-Bromoacetic acid methyl ester
NSC 2642
Methyl 2-bromoethanoate
Identifiers:
SMILES:
COC(=O)CBr
InChI:
InChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3
Key Properties
Boiling Point
132 °C
CAS Common Chemistry
Melting Point
205-207 °C @ Solvent: Water
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 | 152.98 g/mol | CAS Common Chemistry |
| 152.97500000000002 g/mol | RDKit | |
| 151.9472915 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Methyl_2-bromoacetate | CAS Common Chemistry |
| Boiling Point | 132 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CBr | CAS Common Chemistry |
| InChI | InChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YDCHPLOFQATIDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 205-207 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Bromoacetic acid methyl ester | CAS Common Chemistry |
| Methyl 2-bromoacetate | CAS Common Chemistry | |
| Heavy Atom Count | 6 | 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 | 0.5542999999999999 | RDKit |
| Molar Refractivity | 25.80999999999999 | RDKit |
