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Molecule
3-Methacrylamidophenylboronic Acid
CAS: 48150-45-4 · C10H12BNO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 48150-45-4
- Molecular Formula
- C10H12BNO3
- Molecular Mass
- 205.022 g/mol
Identifiers
CAS Registry Number
48150-45-4
SMILES
C=C(C)C(O)=Nc1cccc(B(O)O)c1
InChI Key
GBBUBIKYAQLESK-UHFFFAOYSA-N
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)
Names and Synonyms
- 3-Methacrylamidophenylboronic Acid Synonym
- Boronic acid, B-[3-[(2-methyl-1-oxo-2-propen-1-yl)amino]phenyl]- Synonym
- Boronic acid, [3-[(2-methyl-1-oxo-2-propenyl)amino]phenyl]- Synonym
- B-[3-[(2-Methyl-1-oxo-2-propen-1-yl)amino]phenyl]boronic acid Synonym
- 3-Methacrylamidophenylboronic acid Synonym
- [3-(2-Methylprop-2-enamido)phenyl]boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 205.022 g/mol | RDKit |
| 205.091023644 g/mol | RDKit | |
| 205.02 g/mol | chempirical lib | |
| 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 |
| 73.05 Ų | RDKit | |
| LogP | 0.5304999999999997 | RDKit |
| 0.5305 | RDKit | |
| Molar Refractivity | 60.80540000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1 | RDKit |
| Exact Mass | 205.02 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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 = 205.02 g/mol. Edit any field — others recompute live.
