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4-Carboxyphenylboronic Acid
CAS: 14047-29-1 | C7H7BO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
14047-29-1
Molecular Formula:
C7H7BO4
Molecular Mass:
165.94 g/mol
Names and Synonyms:
4-Carboxyphenylboronic Acid
Benzoic acid, 4-borono-
Benzoic acid, p-borono-
4-Boronobenzoic acid
4-Carboxybenzeneboronic acid
4-Carboxyphenylboronic acid
p-Boronobenzoic acid
p-Carboxyphenylboronic acid
p-Carboxybenzeneboronic acid
NSC 221170
4-Hydroxycarbonylphenyl boronic acid
4-(Dihydroxyboryl)benzoic acid
4-Carboxylphenylboronic acid
4-(Dihydroxyboronyl)benzoic acid
4-(Dihydroxyboranyl)benzoic acid
Identifiers:
SMILES:
O=C(O)c1ccc(B(O)O)cc1
InChI:
InChI=1S/C7H7BO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H,9,10)
Key Properties
Melting Point
219-220 °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 | 165.94 g/mol | CAS Common Chemistry |
| 165.941 g/mol | RDKit | |
| 166.043739104 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1=CC=C(C=C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H7BO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4,11-12H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=SIAVMDKGVRXFAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 219-220 °C | CAS Common Chemistry |
| Name | 4-Carboxyphenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 77.76 Ų | RDKit |
| LogP | -0.9354 | RDKit |
| Molar Refractivity | 43.226900000000015 | RDKit |
