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3-Methacrylamidophenylboronic Acid
CAS: 48150-45-4 | C10H12BNO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
48150-45-4
Molecular Formula:
C10H12BNO3
Molecular Mass:
205.02 g/mol
Names and Synonyms:
3-Methacrylamidophenylboronic Acid
Boronic acid, B-[3-[(2-methyl-1-oxo-2-propen-1-yl)amino]phenyl]-
Boronic acid, [3-[(2-methyl-1-oxo-2-propenyl)amino]phenyl]-
B-[3-[(2-Methyl-1-oxo-2-propen-1-yl)amino]phenyl]boronic acid
3-Methacrylamidophenylboronic acid
[3-(2-Methylprop-2-enamido)phenyl]boronic acid
Identifiers:
SMILES:
C=C(C)C(O)=Nc1cccc(B(O)O)c1
InChI:
InChI=1S/C10H12BNO3/c1-7(2)10(13)12-9-5-3-4-8(6-9)11(14)15/h3-6,14-15H,1H2,2H3,(H,12,13)
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 | 205.02 g/mol | CAS Common Chemistry |
| 205.022 g/mol | RDKit | |
| 205.091023644 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=CC(=C1)B(O)O)C(=C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H12BNO3/c1-7(2)10(13)12-9-5-3-4-8(6-9)11(14)15/h3-6,14-15H,1H2,2H3,(H,12,13) | CAS Common Chemistry |
| InChI Key | InChIKey=GBBUBIKYAQLESK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methacrylamidophenylboronic acid | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 73.05000000000001 Ų | RDKit |
| LogP | 0.5304999999999997 | RDKit |
| Molar Refractivity | 60.80540000000003 | RDKit |
