Back to Search
Methyl 3-Bromopropanoate
CAS: 3395-91-3 | C4H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3395-91-3
Molecular Formula:
C4H7BrO2
Molecular Mass:
167.00 g/mol
Names and Synonyms:
Methyl 3-Bromopropanoate
Propanoic acid, 3-bromo-, methyl ester
Propionic acid, 3-bromo-, methyl ester
Methyl 3-bromopropanoate
β-Bromopropionic acid methyl ester
Methyl β-bromopropionate
Methyl 3-bromopropionate
3-Bromopropanoic acid methyl ester
3-Bromopropionic acid methyl ester
NSC 3705
Identifiers:
SMILES:
COC(=O)CCBr
InChI:
InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3
Key Properties
Boiling Point
80 °C @ Press: 27 Torr
CAS Common Chemistry
Density
1.49 g/cm³
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 | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.4897 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 80 °C @ Press: 27 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KQEVIFKPZOGBMZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 3-bromopropanoate | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.9443999999999999 | RDKit |
| Molar Refractivity | 30.42699999999999 | RDKit |
