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4-Formylphenylboronic Acid
CAS: 87199-17-5 | C7H7BO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
87199-17-5
Molecular Formula:
C7H7BO3
Molecular Mass:
149.94 g/mol
Names and Synonyms:
4-Formylphenylboronic Acid
Boronic acid, B-(4-formylphenyl)-
Boronic acid, (4-formylphenyl)-
Benzeneboronic acid, p-formyl-
B-(4-Formylphenyl)boronic acid
p-Formylphenylboronic acid
4-Formylphenylboronic acid
p-Formylbenzeneboronic acid
4-Formylbenzeneboronic acid
4-Formylphenylborate
Identifiers:
SMILES:
O=Cc1ccc(B(O)O)cc1
InChI:
InChI=1S/C7H7BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5,10-11H
Key Properties
Melting Point
128-130 °C
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 149.94 g/mol | CAS Common Chemistry |
| 149.94199999999998 g/mol | RDKit | |
| 150.048824484 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/4-Formylphenylboronic_acid | CAS Common Chemistry |
| Canonical SMILES | O=CC1=CC=C(C=C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5,10-11H | CAS Common Chemistry |
| InChI Key | InChIKey=VXWBQOJISHAKKM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 128-130 °C | CAS Common Chemistry |
| Name | 4-Formylphenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | -0.8211000000000002 | RDKit |
| Molar Refractivity | 41.65510000000001 | RDKit |
