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Molecule
B-(5-Methyl-1H-Indazol-4-Yl)Boronic Acid
CAS: 1245816-10-7 · C8H9BN2O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1245816-10-7
- Molecular Formula
- C8H9BN2O2
- Molecular Mass
- 175.98400000000004 g/mol
Identifiers
CAS Registry Number
1245816-10-7
SMILES
Cc1ccc2n[nH]cc2c1B(O)O
InChI Key
HRURFOBSNYPWDM-UHFFFAOYSA-N
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)
Names and Synonyms
- B-(5-Methyl-1H-Indazol-4-Yl)Boronic Acid Common Name
- Boronic acid, B-(5-methyl-1H-indazol-4-yl)- Synonym
- B-(5-Methyl-1H-indazol-4-yl)boronic acid Synonym
- (5-Methyl-1H-indazol-4-yl)boronic acid Synonym
- (5-Methyl-2H-indazol-4-yl)boronic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| 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 |
| Molecular Mass | 175.98400000000004 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 | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 69.14 Ų | RDKit |
| 64.82 Ų | chempirical lib | |
| LogP | -0.4488800000000002 | RDKit |
| -0.4489 | RDKit | |
| Molar Refractivity | 50.65630000000001 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
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2
1
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200 ppm
180
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| 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 = 175.98 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H9BN2O2.
