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B-(1-Methyl-1H-Indazol-4-Yl)Boronic Acid
CAS: 1001907-60-3 | C8H9BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1001907-60-3
Molecular Formula:
C8H9BN2O2
Molecular Mass:
175.98 g/mol
Names and Synonyms:
B-(1-Methyl-1H-Indazol-4-Yl)Boronic Acid
Boronic acid, B-(1-methyl-1H-indazol-4-yl)-
B-(1-Methyl-1H-indazol-4-yl)boronic acid
(1-Methyl-1H-indazol-4-yl)boronic acid
1-Methylindazole-4-boronic acid
(1-Methylindazol-4-yl)boronic acid
Identifiers:
SMILES:
Cn1ncc2c(B(O)O)cccc21
InChI:
InChI=1S/C8H9BN2O2/c1-11-8-4-2-3-7(9(12)13)6(8)5-10-11/h2-5,12-13H,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 |
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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 | 175.98 g/mol | CAS Common Chemistry |
| 175.984 g/mol | RDKit | |
| 176.075707928 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=CC=CC2=C1C=NN2C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BN2O2/c1-11-8-4-2-3-7(9(12)13)6(8)5-10-11/h2-5,12-13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MDEHELJMJCXYIU-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(1-Methyl-1H-indazol-4-yl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.28 Ų | RDKit |
| LogP | -0.7469000000000003 | RDKit |
| Molar Refractivity | 50.53960000000002 | RDKit |
