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(1-Methyl-1H-Pyrazol-4-Yl)Boronic Acid
CAS: 847818-55-7 | C4H7BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
847818-55-7
Molecular Formula:
C4H7BN2O2
Molecular Weight:
125.92399999999998 g/mol
Names and Synonyms:
(1-Methyl-1H-Pyrazol-4-Yl)Boronic Acid
1-Methyl-4-pyrazoleboronic acid
1-Methyl-1H-pyrazole-4-boronic acid
(1-Methyl-4-pyrazolyl)boronic acid
(1-Methyl-1H-pyrazol-4-yl)boronic acid
B-(1-Methyl-1H-pyrazol-4-yl)boronic acid
Boronic acid, (1-methyl-1H-pyrazol-4-yl)-
Boronic acid, B-(1-methyl-1H-pyrazol-4-yl)-
Identifiers:
SMILES:
Cn1cc(B(O)O)cn1
InChI:
InChI=1S/C4H7BN2O2/c1-7-3-4(2-6-7)5(8)9/h2-3,8-9H,1H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 125.92399999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.060057864 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 58.28 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.9001 | RDKit |
| molecular_mass | 125.92 g/mol | Legacy Database |
| cas-canonical-smile | OB(O)C=1C=NN(C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C4H7BN2O2/c1-7-3-4(2-6-7)5(8)9/h2-3,8-9H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=RYGOBSYXIIUFOR-UHFFFAOYSA-N None | Legacy Database |
| cas-name | (1-Methyl-1H-pyrazol-4-yl)boronic acid None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.03359999999999 | RDKit |
