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Molecule
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
Identifiers
CAS Registry Number
351422-73-6
SMILES
N=C(O)c1cccc(B(O)O)c1
InChI Key
WDGWHKRJEBENCE-UHFFFAOYSA-N
InChI
InChI=1S/C7H8BNO3/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,11-12H,(H2,9,10)
Names and Synonyms
- 3-Carbamoylphenylboronic Acid Synonym
- Boronic acid, [3-(aminocarbonyl)phenyl]- Synonym
- Boronic acid, B-[3-(aminocarbonyl)phenyl]- Synonym
- B-[3-(Aminocarbonyl)phenyl]boronic acid Synonym
- 3-(Aminocarbonyl)phenylboronic acid Synonym
- 3-carbamoylphenylboronic acid Synonym
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 |
| -0.7502 | RDKit | |
| Molar Refractivity | 45.72510000000001 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 164.955 g/mol | chempirical lib |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 164.96 g/mol. Edit any field — others recompute live.
