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Molecule
4-Acetylphenylboronic Acid
CAS: 149104-90-5 · C8H9BO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 149104-90-5
- Molecular Formula
- C8H9BO3
- Molecular Mass
- 163.97 g/mol
Identifiers
CAS Registry Number
149104-90-5
SMILES
CC(=O)c1ccc(B(O)O)cc1
InChI Key
OBQRODBYVNIZJU-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5,11-12H,1H3
Names and Synonyms
- 4-Acetylphenylboronic Acid Systematic Name
- Boronic acid, B-(4-acetylphenyl)- Synonym
- Boronic acid, (4-acetylphenyl)- Synonym
- B-(4-Acetylphenyl)boronic acid Synonym
- 4-Acetylphenylboronic acid Synonym
- 4-Acetylbenzeneboronic acid Synonym
- p-Acetylphenylboronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.97 g/mol | CAS Common Chemistry |
| 163.969 g/mol | RDKit | |
| 164.064474548 g/mol | RDKit | |
| Canonical SMILES | O=C(C1=CC=C(C=C1)B(O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BO3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5,11-12H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OBQRODBYVNIZJU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 231-233 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | 4-Acetylphenylboronic 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 | 57.53 Ų | RDKit |
| LogP | -0.43099999999999994 | RDKit |
| -0.431 | RDKit | |
| Molar Refractivity | 46.27210000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 163.967 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.
External Resources
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MW = 163.97 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BO3.
