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Methyl 4-Bromo-2-Butenoate
CAS: 1117-71-1 | C5H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1117-71-1
Molecular Formula:
C5H7BrO2
Molecular Mass:
179.01 g/mol
Names and Synonyms:
Methyl 4-Bromo-2-Butenoate
2-Butenoic acid, 4-bromo-, methyl ester
Crotonic acid, 4-bromo-, methyl ester
Methyl 4-bromo-2-butenoate
Methyl 4-bromocrotonate
Methyl bromocrotonate
Methyl γ-bromocrotonate
4-Bromo-2-butenoic acid methyl ester
NSC 77073
4-Bromocrotonic acid methyl ester
Identifiers:
SMILES:
COC(=O)C=CCBr
InChI:
InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3
Key Properties
Boiling Point
87 °C @ Press: 15 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 | 179.01 g/mol | CAS Common Chemistry |
| 179.01299999999998 g/mol | RDKit | |
| 177.962941564 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.490 g/cm3 @ Temp: 19 °C | CAS Common Chemistry | |
| Boiling Point | 87 °C @ Press: 15 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC)C=CCBr | CAS Common Chemistry |
| InChI | InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RWIKCBHOVNDESJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Methyl 4-bromo-2-butenoate | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | 1.1105 | RDKit |
| Molar Refractivity | 34.949999999999996 | RDKit |
