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Molecule
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
Identifiers
CAS Registry Number
96-32-2
SMILES
COC(=O)CBr
InChI Key
YDCHPLOFQATIDS-UHFFFAOYSA-N
InChI
InChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3
Names and Synonyms
- Methyl 2-Bromoacetate Common Name
- Acetic acid, 2-bromo-, methyl ester Synonym
- Acetic acid, bromo-, methyl ester Synonym
- Methyl bromoacetate Synonym
- Bromoacetic acid methyl ester Synonym
- Methyl α-bromoacetate Synonym
- Methyl monobromoacetate Synonym
- Methyl 2-bromoacetate Synonym
- Carbomethoxymethyl bromide Synonym
- 2-Bromoacetic acid methyl ester Synonym
- NSC 2642 Synonym
- Methyl 2-bromoethanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.98 g/mol | CAS Common Chemistry |
| 152.97500000000002 g/mol | RDKit | |
| 152.975 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 |
| 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 |
| 0.5543 | RDKit | |
| Molar Refractivity | 25.80999999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 151.9472915 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 152.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H5BrO2.
