Back to Search
B-(5-Methyl-1H-Indazol-4-Yl)Boronic Acid
CAS: 1245816-10-7 | C8H9BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1245816-10-7
Molecular Formula:
C8H9BN2O2
Molecular Mass:
175.98 g/mol
Names and Synonyms:
B-(5-Methyl-1H-Indazol-4-Yl)Boronic Acid
Boronic acid, B-(5-methyl-1H-indazol-4-yl)-
B-(5-Methyl-1H-indazol-4-yl)boronic acid
(5-Methyl-1H-indazol-4-yl)boronic acid
(5-Methyl-2H-indazol-4-yl)boronic acid
Identifiers:
SMILES:
Cc1ccc2n[nH]cc2c1B(O)O
InChI:
InChI=1S/C8H9BN2O2/c1-5-2-3-7-6(4-10-11-7)8(5)9(12)13/h2-4,12-13H,1H3,(H,10,11)
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 | 175.98 g/mol | CAS Common Chemistry |
| 175.98400000000004 g/mol | RDKit | |
| 176.07570792799999 g/mol | RDKit | |
| Canonical SMILES | OB(O)C1=C2C=NNC2=CC=C1C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BN2O2/c1-5-2-3-7-6(4-10-11-7)8(5)9(12)13/h2-4,12-13H,1H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=HRURFOBSNYPWDM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(5-Methyl-1H-indazol-4-yl)boronic acid | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.14 Ų | RDKit |
| LogP | -0.4488800000000002 | RDKit |
| Molar Refractivity | 50.65630000000001 | RDKit |
