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(3-Methoxyphenyl)Boronic Acid
CAS: 10365-98-7 | C7H9BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10365-98-7
Molecular Formula:
C7H9BO3
Molecular Mass:
151.96 g/mol
Names and Synonyms:
(3-Methoxyphenyl)Boronic Acid
Boronic acid, B-(3-methoxyphenyl)-
Benzeneboronic acid, m-methoxy-
Boronic acid, (3-methoxyphenyl)-
B-(3-Methoxyphenyl)boronic acid
m-Anisylboronic acid
m-Methoxybenzeneboronic acid
(3-Methoxyphenyl)boronic acid
(m-Methoxyphenyl)boronic acid
3-Methoxybenzeneboronic acid
Identifiers:
SMILES:
COc1cccc(B(O)O)c1
InChI:
InChI=1S/C7H9BO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3
Key Properties
Melting Point
158-162 °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 | 151.96 g/mol | CAS Common Chemistry |
| 151.958 g/mol | RDKit | |
| 152.064474548 g/mol | RDKit | |
| Canonical SMILES | OB(O)C=1C=CC=C(OC)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H9BO3/c1-11-7-4-2-3-6(5-7)8(9)10/h2-5,9-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NLLGFYPSWCMUIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-162 °C | CAS Common Chemistry |
| Name | (3-Methoxyphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | -0.6250000000000002 | RDKit |
| Molar Refractivity | 42.81960000000002 | RDKit |
