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Molecule
3,4-Dimethoxyphenylboronic Acid
CAS: 122775-35-3 · C8H11BO4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 122775-35-3
- Molecular Formula
- C8H11BO4
- Molecular Mass
- 181.98399999999998 g/mol
Identifiers
CAS Registry Number
122775-35-3
SMILES
COc1ccc(B(O)O)cc1OC
InChI Key
RCVDPBFUMYUKPB-UHFFFAOYSA-N
InChI
InChI=1S/C8H11BO4/c1-12-7-4-3-6(9(10)11)5-8(7)13-2/h3-5,10-11H,1-2H3
Names and Synonyms
- 3,4-Dimethoxyphenylboronic Acid Synonym
- Boronic acid, B-(3,4-dimethoxyphenyl)- Synonym
- Boronic acid, (3,4-dimethoxyphenyl)- Synonym
- B-(3,4-Dimethoxyphenyl)boronic acid Synonym
- 3,4-Dimethoxyphenylboronic acid Synonym
- 3,4-Dimethoxybenzeneboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 181.98399999999998 g/mol | RDKit |
| 182.075039232 g/mol | RDKit | |
| 181.984 g/mol | RDKit | |
| 181.982 g/mol | chempirical lib | |
| 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 |
| -0.6164 | RDKit | |
| Molar Refractivity | 49.37160000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 181.98 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 181.98 g/mol. Edit any field — others recompute live.
