Back to Search
Molecule
B-(1-Methyl-1H-Indazol-7-Yl)Boronic Acid
CAS: 1001907-59-0 · C8H9BN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1001907-59-0
- Molecular Formula
- C8H9BN2O2
- Molecular Mass
- 175.98399999999998 g/mol
Identifiers
CAS Registry Number
1001907-59-0
SMILES
Cn1ncc2cccc(B(O)O)c21
InChI Key
TWHUPAUNRIZSBL-UHFFFAOYSA-N
InChI
InChI=1S/C8H9BN2O2/c1-11-8-6(5-10-11)3-2-4-7(8)9(12)13/h2-5,12-13H,1H3
Names and Synonyms
- B-(1-Methyl-1H-Indazol-7-Yl)Boronic Acid Common Name
- Boronic acid, B-(1-methyl-1H-indazol-7-yl)- Synonym
- B-(1-Methyl-1H-indazol-7-yl)boronic acid Synonym
- 1-Methylindazol-7-ylboronic acid Synonym
- (1-Methyl-1H-indazol-7-yl)boronicacid Synonym
- (1-Methyl-1H-indazol-7-yl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Canonical SMILES | OB(O)C1=CC=CC=2C=NN(C21)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H9BN2O2/c1-11-8-6(5-10-11)3-2-4-7(8)9(12)13/h2-5,12-13H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TWHUPAUNRIZSBL-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | B-(1-Methyl-1H-indazol-7-yl)boronic acid | CAS Common Chemistry |
| Molecular Mass | 175.98399999999998 g/mol | RDKit |
| 176.07570792799999 g/mol | RDKit | |
| 175.984 g/mol | RDKit | |
| 176.99 g/mol | chempirical lib | |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 58.28 Ų | RDKit |
| LogP | -0.7468999999999998 | RDKit |
| -0.7469 | RDKit | |
| Molar Refractivity | 50.53960000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| Exact Mass | 175.98 g/mol | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 175.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BN2O2.
