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Methyl 2-Bromopropanoate
CAS: 5445-17-0 | C4H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5445-17-0
Molecular Formula:
C4H7BrO2
Molecular Mass:
167.00 g/mol
Names and Synonyms:
Methyl 2-Bromopropanoate
Propanoic acid, 2-bromo-, methyl ester
Propionic acid, 2-bromo-, methyl ester
Methyl 2-bromopropanoate
Methyl α-bromopropionate
Methyl 2-bromopropionate
2-Bromopropanoic acid methyl ester
2-Bromopropionic acid methyl ester
DL-α-Bromopropionic acid methyl ester
Methyl DL-2-bromopropanoate
(±)-2-Bromopropionic acid methyl ester
(±)-Methyl 2-bromopropionate
Methyl DL-α-bromopropionate
Methyl (±)-α-bromopropionate
NSC 21973
Methyl α-bromopropanoate
Identifiers:
SMILES:
COC(=O)C(C)Br
InChI:
InChI=1S/C4H7BrO2/c1-3(5)4(6)7-2/h3H,1-2H3
Key Properties
Boiling Point
37 °C @ Press: 10 Torr
CAS Common Chemistry
Melting Point
177-180 °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 | 167.00 g/mol | CAS Common Chemistry |
| 167.002 g/mol | RDKit | |
| 165.962941564 g/mol | RDKit | |
| Boiling Point | 37 °C @ Press: 10 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 30.40499999999999 | RDKit |
