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Molecule
Methyl 2-Bromopropanoate
CAS: 5445-17-0 · C4H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5445-17-0
- Molecular Formula
- C4H7BrO2
- Molecular Mass
- 167.00 g/mol
Identifiers
CAS Registry Number
5445-17-0
SMILES
COC(=O)C(C)Br
InChI Key
ACEONLNNWKIPTM-UHFFFAOYSA-N
InChI
InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3
Names and Synonyms
- Methyl 2-Bromopropanoate Common Name
- Propanoic acid, 2-bromo-, methyl ester Synonym
- Propionic acid, 2-bromo-, methyl ester Synonym
- Methyl 2-bromopropanoate Synonym
- Methyl α-bromopropionate Synonym
- Methyl 2-bromopropionate Synonym
- 2-Bromopropanoic acid methyl ester Synonym
- 2-Bromopropionic acid methyl ester Synonym
- DL-α-Bromopropionic acid methyl ester Synonym
- Methyl DL-2-bromopropanoate Synonym
- (±)-2-Bromopropionic acid methyl ester Synonym
- (±)-Methyl 2-bromopropionate Synonym
- Methyl DL-α-bromopropionate Synonym
- Methyl (±)-α-bromopropionate Synonym
- NSC 21973 Synonym
- Methyl α-bromopropanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 167.00 g/mol | CAS Common Chemistry |
| 167.002 g/mol | RDKit | |
| Canonical SMILES | O=C(OC)C(Br)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ACEONLNNWKIPTM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 177-180 °C @ Solvent: Water | CAS Common Chemistry |
| Name | Methyl 2-bromopropanoate | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.9427999999999999 | RDKit |
| 0.9428 | RDKit | |
| Molar Refractivity | 30.40499999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 165.962941564 g/mol | RDKit |
| Boiling Point | 37 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 167.00 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7BrO2.
