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Molecule
(2E)-3-(3-Bromophenyl)-2-Propenoic Acid
CAS: 14473-91-7 · C9H7BrO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 14473-91-7
- Molecular Formula
- C9H7BrO2
- Molecular Mass
- 227.06 g/mol
Identifiers
CAS Registry Number
14473-91-7
SMILES
O=C(O)/C=C/c1cccc(Br)c1
InChI Key
YEMUSDCFQUBPAL-SNAWJCMRSA-N
InChI
InChI=1S/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
Names and Synonyms
- (2E)-3-(3-Bromophenyl)-2-Propenoic Acid Synonym
- 2-Propenoic acid, 3-(3-bromophenyl)-, (2E)- Synonym
- Cinnamic acid, m-bromo-, (E)- Synonym
- 2-Propenoic acid, 3-(3-bromophenyl)-, (E)- Synonym
- (2E)-3-(3-Bromophenyl)-2-propenoic acid Synonym
- trans-m-Bromocinnamic acid Synonym
- BW-A 800U Synonym
- (E)-3-Bromocinnamic acid Synonym
- trans-3-(3-Bromophenyl)-2-propenoic acid Synonym
- trans-3-(3-Bromophenyl)acrylic acid Synonym
- (E)-m-Bromocinnamic acid Synonym
- (E)-3-(3-Bromophenyl)acrylic acid Synonym
- 3-Bromo-trans-cinnamic acid Synonym
- trans-3-Bromocinnamic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 227.06 g/mol | CAS Common Chemistry |
| 227.057 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C=CC=1C=CC=C(Br)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H7BrO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=YEMUSDCFQUBPAL-SNAWJCMRSA-N | CAS Common Chemistry |
| Melting Point | 174 °C | CAS Common Chemistry |
| Name | (2E)-3-(3-Bromophenyl)-2-propenoic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.546900000000001 | RDKit |
| 2.5469 | RDKit | |
| Molar Refractivity | 50.81180000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 225.962941564 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 227.06 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H7BrO2.
