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P-Tolylboronic Acid
CAS: 5720-05-8 | C7H9BO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5720-05-8
Molecular Formula:
C7H9BO2
Molecular Weight:
135.959 g/mol
Names and Synonyms:
P-Tolylboronic Acid
Boronic acid, B-(4-methylphenyl)-
p-Tolueneboronic acid
Boronic acid, (4-methylphenyl)-
B-(4-Methylphenyl)boronic acid
p-Methylbenzeneboronic acid
p-Tolylboronic acid
4-Methylbenzeneboronic acid
(p-Methylphenyl)boronic acid
(4-Methylphenyl)boronic acid
4-Tolylboronic acid
4-Tolueneboronic acid
NSC 62870
Identifiers:
SMILES:
Cc1ccc(B(O)O)cc1
InChI:
InChI=1S/C7H9BO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5,9-10H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 135.959 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 136.06955992800002 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 40.46 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.32518 | RDKit |
| molecular_mass | 135.96 g/mol | Legacy Database |
| cas-canonical-smile | OB(O)C1=CC=C(C=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H9BO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5,9-10H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BIWQNIMLAISTBV-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 240 °C None | Legacy Database |
| cas-name | p-Tolylboronic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 41.00460000000001 | RDKit |
