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3,4-Dimethoxyphenylboronic Acid
CAS: 122775-35-3 | C8H11BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
122775-35-3
Molecular Formula:
C8H11BO4
Molecular Mass:
181.98 g/mol
Names and Synonyms:
3,4-Dimethoxyphenylboronic Acid
Boronic acid, B-(3,4-dimethoxyphenyl)-
Boronic acid, (3,4-dimethoxyphenyl)-
B-(3,4-Dimethoxyphenyl)boronic acid
3,4-Dimethoxyphenylboronic acid
3,4-Dimethoxybenzeneboronic acid
Identifiers:
SMILES:
COc1ccc(B(O)O)cc1OC
InChI:
InChI=1S/C8H11BO4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5,10-11H,1-2H3
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 | 181.98 g/mol | CAS Common Chemistry |
| 181.98399999999998 g/mol | RDKit | |
| 182.075039232 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C(OC)C(OC)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H11BO4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5,10-11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RCVDPBFUMYUKPB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3,4-Dimethoxyphenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | -0.6164000000000003 | RDKit |
| Molar Refractivity | 49.37160000000003 | RDKit |
