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Molecule
Methyl 3-Bromopropanoate
CAS: 3395-91-3 · C4H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3395-91-3
- Molecular Formula
- C4H7BrO2
- Molecular Mass
- 167.00 g/mol
Identifiers
CAS Registry Number
3395-91-3
SMILES
COC(=O)CCBr
InChI Key
KQEVIFKPZOGBMZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7BrO2/c1-7-4(6)2-3-5/h2-3H2,1H3
Names and Synonyms
- Methyl 3-Bromopropanoate Synonym
- Propanoic acid, 3-bromo-, methyl ester Synonym
- Propionic acid, 3-bromo-, methyl ester Synonym
- Methyl 3-bromopropanoate Synonym
- β-Bromopropionic acid methyl ester Synonym
- Methyl β-bromopropionate Synonym
- Methyl 3-bromopropionate Synonym
- 3-Bromopropanoic acid methyl ester Synonym
- 3-Bromopropionic acid methyl ester Synonym
- NSC 3705 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 | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.4897 g/cm3 @ 15 °C | 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 |
| 0.9444 | RDKit | |
| Molar Refractivity | 30.42699999999999 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 | 80 °C @ 27 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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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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 = 167.00 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H7BrO2.
