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3-Carbamoylphenylboronic Acid
CAS: 351422-73-6 | C7H8BNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
351422-73-6
Molecular Formula:
C7H8BNO3
Molecular Mass:
164.96 g/mol
Names and Synonyms:
3-Carbamoylphenylboronic Acid
Boronic acid, [3-(aminocarbonyl)phenyl]-
Boronic acid, B-[3-(aminocarbonyl)phenyl]-
B-[3-(Aminocarbonyl)phenyl]boronic acid
3-(Aminocarbonyl)phenylboronic acid
3-carbamoylphenylboronic acid
Identifiers:
SMILES:
N=C(O)c1cccc(B(O)O)c1
InChI:
InChI=1S/C7H8BNO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H2,9,10)
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 | 164.96 g/mol | CAS Common Chemistry |
| 164.957 g/mol | RDKit | |
| 165.059723516 g/mol | RDKit | |
| Canonical SMILES | O=C(N)C=1C=CC=C(C1)B(O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H8BNO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H2,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WDGWHKRJEBENCE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-carbamoylphenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 84.54 Ų | RDKit |
| LogP | -0.7502300000000004 | RDKit |
| Molar Refractivity | 45.72510000000001 | RDKit |
