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Molecule
B-(2,4-Dimethylphenyl)Boronic Acid
CAS: 55499-44-0 · C8H11BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 55499-44-0
- Molecular Formula
- C8H11BO2
- Molecular Mass
- 149.99 g/mol
Identifiers
CAS Registry Number
55499-44-0
SMILES
Cc1ccc(B(O)O)c(C)c1
InChI Key
TYONHSPZXLFWKI-UHFFFAOYSA-N
InChI
InChI=1S/C8H11BO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5,10-11H,1-2H3
Names and Synonyms
- B-(2,4-Dimethylphenyl)Boronic Acid Systematic Name
- Boronic acid, B-(2,4-dimethylphenyl)- Synonym
- Boronic acid, (2,4-dimethylphenyl)- Synonym
- B-(2,4-Dimethylphenyl)boronic acid Synonym
- (2,4-Dimethylphenyl)boronic acid Synonym
- 2,4-Dimethylbenzeneboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.99 g/mol | CAS Common Chemistry |
| 149.986 g/mol | RDKit | |
| 150.08520999200002 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C(C=C1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H11BO2/c1-6-3-4-8(9(10)11)7(2)5-6/h3-5,10-11H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TYONHSPZXLFWKI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C @ Solvent: Tetrahydrofuran | CAS Common Chemistry |
| Name | B-(2,4-Dimethylphenyl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.46 Ų | RDKit |
| LogP | -0.016759999999999997 | RDKit |
| -0.0168 | RDKit | |
| Molar Refractivity | 45.74160000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 149.984 g/mol | chempirical lib |
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.
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MW = 149.99 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H11BO2.
