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Molecule
3-Bromo-1H-Indazole
CAS: 40598-94-5 · C7H5BrN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40598-94-5
- Molecular Formula
- C7H5BrN2
- Molecular Mass
- 197.04 g/mol
Identifiers
CAS Registry Number
40598-94-5
SMILES
Brc1n[nH]c2ccccc12
InChI Key
HTKXRTUKPXEALT-UHFFFAOYSA-N
InChI
InChI=1S/C7H5BrN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)
Names and Synonyms
- 3-Bromo-1H-Indazole Systematic Name
- 1H-Indazole, 3-bromo- Synonym
- 3-Bromo-1H-indazole Synonym
- 3-Bromoindazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.04 g/mol | CAS Common Chemistry |
| 197.03500000000003 g/mol | RDKit | |
| 197.035 g/mol | RDKit | |
| 198.043 g/mol | chempirical lib | |
| Canonical SMILES | BrC1=NNC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5BrN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=HTKXRTUKPXEALT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 141-142 °C | CAS Common Chemistry |
| Name | 3-Bromo-1H-indazole | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 28.68 Ų | RDKit |
| LogP | 2.3254 | RDKit |
| Molar Refractivity | 43.793700000000015 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 195.96361026 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 197.04 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5BrN2.
