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Molecule
5-Bromo-2-Methoxyphenylboronic Acid
CAS: 89694-45-1 · C7H8BBrO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89694-45-1
- Molecular Formula
- C7H8BBrO3
- Molecular Mass
- 230.85 g/mol
Identifiers
CAS Registry Number
89694-45-1
SMILES
COc1ccc(Br)cc1B(O)O
InChI Key
FVRLSHRAYPFXRQ-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BBrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,10-11H,1H3
Names and Synonyms
- 5-Bromo-2-Methoxyphenylboronic Acid Synonym
- Boronic acid, B-(5-bromo-2-methoxyphenyl)- Synonym
- Benzeneboronic acid, 5-bromo-2-methoxy- Synonym
- Boronic acid, (5-bromo-2-methoxyphenyl)- Synonym
- B-(5-Bromo-2-methoxyphenyl)boronic acid Synonym
- 5-Bromo-2-methoxybenzeneboronic acid Synonym
- 3-Bromo-6-methoxyphenylboronic acid Synonym
- 5-Bromo-2-methoxyphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.85 g/mol | CAS Common Chemistry |
| 230.854 g/mol | RDKit | |
| 230.852 g/mol | chempirical lib | |
| Canonical SMILES | BrC1=CC=C(OC)C(=C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BBrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,10-11H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=FVRLSHRAYPFXRQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130.5-131 °C | CAS Common Chemistry |
| Name | 5-Bromo-2-methoxyphenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 49.69 Ų | RDKit |
| LogP | 0.13749999999999984 | RDKit |
| 0.1375 | RDKit | |
| Molar Refractivity | 50.51960000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 229.974986616 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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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 = 230.85 g/mol. Edit any field — others recompute live.
