Back to Search
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 Weight:
152.97500000000002 g/mol
Names and Synonyms:
Methyl 2-Bromoacetate
Methyl 2-bromoethanoate
NSC 2642
2-Bromoacetic acid methyl ester
Carbomethoxymethyl bromide
Methyl 2-bromoacetate
Methyl monobromoacetate
Methyl α-bromoacetate
Bromoacetic acid methyl ester
Methyl bromoacetate
Acetic acid, bromo-, methyl ester
Acetic acid, 2-bromo-, methyl ester
Identifiers:
SMILES:
COC(=O)CBr
InChI:
InChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 152.97500000000002 g/mol | RDKit |
| Exact | Exact Molecular Weight | 151.9472915 g/mol | RDKit |
| Heavy | Heavy Atom Count | 6 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 26.3 Ų | RDKit |
| Physical Properties | LogP | 0.5542999999999999 | RDKit |
| molecular_mass | 152.98 g/mol | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Methyl_2-bromoacetate | Legacy Database | |
| cas-boiling-point | 132 °C | Legacy Database | |
| cas-canonical-smile | O=C(OC)CBr | Legacy Database | |
| cas-inchi | InChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3 | Legacy Database | |
| cas-inchi-key | InChIKey=YDCHPLOFQATIDS-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 205-207 °C @ Solvent: Water | Legacy Database | |
| cas-name | Bromoacetic acid methyl ester | Legacy Database | |
| wikipedia-name | Methyl 2-bromoacetate | Legacy Database | |
| Molar | Molar Refractivity | 25.80999999999999 | RDKit |
