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Molecule
Methyl 4-Bromo-2-Butenoate
CAS: 1117-71-1 · C5H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1117-71-1
- Molecular Formula
- C5H7BrO2
- Molecular Mass
- 179.01 g/mol
Identifiers
CAS Registry Number
1117-71-1
SMILES
COC(=O)C=CCBr
InChI Key
RWIKCBHOVNDESJ-UHFFFAOYSA-N
InChI
InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3
Names and Synonyms
- Methyl 4-Bromo-2-Butenoate Common Name
- 2-Butenoic acid, 4-bromo-, methyl ester Synonym
- Crotonic acid, 4-bromo-, methyl ester Synonym
- Methyl 4-bromo-2-butenoate Synonym
- Methyl 4-bromocrotonate Synonym
- Methyl bromocrotonate Synonym
- Methyl γ-bromocrotonate Synonym
- 4-Bromo-2-butenoic acid methyl ester Synonym
- NSC 77073 Synonym
- 4-Bromocrotonic acid methyl ester Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 179.01 g/mol | CAS Common Chemistry |
| 179.01299999999998 g/mol | RDKit | |
| 179.013 g/mol | RDKit | |
| Density | 1.49 g/cm³ | CAS Common Chemistry |
| 1.490 g/cm3 @ 19 °C | 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 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 177.962941564 g/mol | RDKit |
| Boiling Point | 87 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 179.01 g/mol; density = 1.490 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7BrO2.
