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Molecule
P-Tolylboronic Acid
CAS: 5720-05-8 · C7H9BO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5720-05-8
- Molecular Formula
- C7H9BO2
- Molecular Mass
- 135.96 g/mol
Identifiers
CAS Registry Number
5720-05-8
SMILES
Cc1ccc(B(O)O)cc1
InChI Key
BIWQNIMLAISTBV-UHFFFAOYSA-N
InChI
InChI=1S/C7H9BO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5,9-10H,1H3
Names and Synonyms
- P-Tolylboronic Acid Synonym
- Boronic acid, B-(4-methylphenyl)- Synonym
- p-Tolueneboronic acid Synonym
- Boronic acid, (4-methylphenyl)- Synonym
- B-(4-Methylphenyl)boronic acid Synonym
- p-Methylbenzeneboronic acid Synonym
- p-Tolylboronic acid Synonym
- 4-Methylbenzeneboronic acid Synonym
- (p-Methylphenyl)boronic acid Synonym
- (4-Methylphenyl)boronic acid Synonym
- 4-Tolylboronic acid Synonym
- 4-Tolueneboronic acid Synonym
- NSC 62870 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 135.96 g/mol | CAS Common Chemistry |
| 135.959 g/mol | RDKit | |
| 136.06955992800002 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=C(C=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H9BO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5,9-10H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BIWQNIMLAISTBV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 240 °C | CAS Common Chemistry |
| Name | p-Tolylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 10 | 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 | -0.32518 | RDKit |
| -0.3252 | RDKit | |
| Molar Refractivity | 41.00460000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1429 | RDKit |
| 0.14 | chempirical lib | |
| Exact Mass | 135.957 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 135.96 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H9BO2.
