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5-Bromo-2-Methoxyphenylboronic Acid
CAS: 89694-45-1 | C7H8BBrO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89694-45-1
Molecular Formula:
C7H8BBrO3
Molecular Mass:
230.85 g/mol
Names and Synonyms:
5-Bromo-2-Methoxyphenylboronic Acid
Boronic acid, B-(5-bromo-2-methoxyphenyl)-
Benzeneboronic acid, 5-bromo-2-methoxy-
Boronic acid, (5-bromo-2-methoxyphenyl)-
B-(5-Bromo-2-methoxyphenyl)boronic acid
5-Bromo-2-methoxybenzeneboronic acid
3-Bromo-6-methoxyphenylboronic acid
5-Bromo-2-methoxyphenylboronic acid
Identifiers:
SMILES:
COc1ccc(Br)cc1B(O)O
InChI:
InChI=1S/C7H8BBrO3/c1-12-7-3-2-5(9)4-6(7)8(10)11/h2-4,10-11H,1H3
Key Properties
Melting Point
130.5-131 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 230.85 g/mol | CAS Common Chemistry |
| 230.854 g/mol | RDKit | |
| 229.974986616 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 50.51960000000002 | RDKit |
