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5-Bromo-1-Methyl-1H-Indazole
CAS: 465529-57-1 | C8H7BrN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
465529-57-1
Molecular Formula:
C8H7BrN2
Molecular Mass:
211.06 g/mol
Names and Synonyms:
5-Bromo-1-Methyl-1H-Indazole
1H-Indazole, 5-bromo-1-methyl-
5-Bromo-1-methyl-1H-indazole
1-Methyl-5-bromo-1H-indazole
Identifiers:
SMILES:
Cn1ncc2cc(Br)ccc21
InChI:
InChI=1S/C8H7BrN2/c1-11-8-3-2-7(9)4-6(8)5-10-11/h2-5H,1H3
Key Properties
Melting Point
111-112 °C @ Solvent: Ligroine
CAS Common Chemistry
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 | 211.06 g/mol | CAS Common Chemistry |
| 211.06199999999998 g/mol | RDKit | |
| 209.979260324 g/mol | RDKit | |
| Canonical SMILES | BrC=1C=CC2=C(C=NN2C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C8H7BrN2/c1-11-8-3-2-7(9)4-6(8)5-10-11/h2-5H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RMCHMXPTUMFFBZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 111-112 °C @ Solvent: Ligroine | CAS Common Chemistry |
| Name | 5-Bromo-1-methyl-1H-indazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.82 Ų | RDKit |
| LogP | 2.3358 | RDKit |
| Molar Refractivity | 48.414000000000016 | RDKit |
