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Molecule
Methyl (2E)-4-Bromo-2-Butenoate
CAS: 6000-00-6 · C5H7BrO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6000-00-6
- Molecular Formula
- C5H7BrO2
- Molecular Mass
- 179.01 g/mol
Identifiers
CAS Registry Number
6000-00-6
SMILES
COC(=O)/C=C/CBr
InChI Key
RWIKCBHOVNDESJ-NSCUHMNNSA-N
InChI
InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
Names and Synonyms
- Methyl (2E)-4-Bromo-2-Butenoate Synonym
- 2-Butenoic acid, 4-bromo-, methyl ester, (2E)- Synonym
- Crotonic acid, 4-bromo-, methyl ester, (E)- Synonym
- 2-Butenoic acid, 4-bromo-, methyl ester, (E)- Synonym
- Methyl (2E)-4-bromo-2-butenoate Synonym
- Methyl (E)-4-bromocrotonate Synonym
- Methyl (E)-4-bromo-2-butenoate Synonym
- Methyl trans-4-bromo-2-butenoate Synonym
- (2E)-4-Bromo-2-butenoic acid methyl ester Synonym
- trans-4-Bromobut-2-enoic acid methyl ester Synonym
- (E)-4-Bromobut-2-enoic acid methyl ester Synonym
- (E)-Methyl 4-bromocrotonate Synonym
- Methyl trans-4-bromocrotonate Synonym
- (E)-Methyl 4-bromobut-2-enoate Synonym
- (E)-Methyl 4-bromobut-2-enoate 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 | |
| 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/b3-2+ | CAS Common Chemistry |
| InChI Key | InChIKey=RWIKCBHOVNDESJ-NSCUHMNNSA-N | CAS Common Chemistry |
| Name | Methyl (2E)-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 | 83-85 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 179.01 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H7BrO2.
