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Molecule
2,3-Dibromo-3-Phenylpropanoic Acid
CAS: 6286-30-2 · C9H8Br2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6286-30-2
- Molecular Formula
- C9H8Br2O2
- Molecular Mass
- 307.97 g/mol
Identifiers
CAS Registry Number
6286-30-2
SMILES
O=C(O)C(Br)C(Br)c1ccccc1
InChI Key
FXJWTHBNVZNQQP-UHFFFAOYSA-N
InChI
InChI=1S/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13)
Names and Synonyms
- 2,3-Dibromo-3-Phenylpropanoic Acid Synonym
- Benzenepropanoic acid, α,β-dibromo- Synonym
- Hydrocinnamic acid, α,β-dibromo- Synonym
- α,β-Dibromobenzenepropanoic acid Synonym
- α,β-Dibromohydrocinnamic acid Synonym
- 2,3-Dibromo-3-phenylpropanoic acid Synonym
- α,β-Dibromo-β-phenylpropionic acid Synonym
- NSC 10049 Synonym
- 2,3-Dibromo-3-phenyl-propionic acid Synonym
- 2,3-Dibromo-3-phenylpropionic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 307.97 g/mol | CAS Common Chemistry |
| 307.969 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C(Br)C(Br)C=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H8Br2O2/c10-7(8(11)9(12)13)6-4-2-1-3-5-6/h1-5,7-8H,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=FXJWTHBNVZNQQP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 204 °C | CAS Common Chemistry |
| Name | 2,3-Dibromo-3-phenylpropanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.970700000000001 | RDKit |
| 2.9707 | RDKit | |
| 3.08 | chempirical lib | |
| Molar Refractivity | 58.46080000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 305.889103696 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
External Resources
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MW = 307.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H8Br2O2.
