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4-Bromo-6-Fluoro-1H-Indazole
CAS: 885520-35-4 | C7H4BrFN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
885520-35-4
Molecular Formula:
C7H4BrFN2
Molecular Mass:
215.03 g/mol
Names and Synonyms:
4-Bromo-6-Fluoro-1H-Indazole
1H-Indazole, 4-bromo-6-fluoro-
4-Bromo-6-fluoro-1H-indazole
Identifiers:
SMILES:
Fc1cc(Br)c2cn[nH]c2c1
InChI:
InChI=1S/C7H4BrFN2/c8-6-1-4(9)2-7-5(6)3-10-11-7/h1-3H,(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 | 215.03 g/mol | CAS Common Chemistry |
| 215.025 g/mol | RDKit | |
| 213.954188448 g/mol | RDKit | |
| Canonical SMILES | FC=1C=C(Br)C=2C=NNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrFN2/c8-6-1-4(9)2-7-5(6)3-10-11-7/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=VUKKRGQLFZMXNZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-6-fluoro-1H-indazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.4645 | RDKit |
| Molar Refractivity | 43.75170000000001 | RDKit |
