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5-Fluoro-1H-Indazole
CAS: 348-26-5 | C7H5FN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
348-26-5
Molecular Formula:
C7H5FN2
Molecular Mass:
136.13 g/mol
Names and Synonyms:
5-Fluoro-1H-Indazole
1H-Indazole, 5-fluoro-
5-Fluoro-1H-indazole
Identifiers:
SMILES:
Fc1ccc2[nH]ncc2c1
InChI:
InChI=1S/C7H5FN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
Key Properties
Melting Point
121 °C (decomp)
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 | 136.13 g/mol | CAS Common Chemistry |
| 136.12900000000002 g/mol | RDKit | |
| 136.04367638 g/mol | RDKit | |
| Canonical SMILES | FC=1C=CC=2NN=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5FN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=LIWIWTHSKJBYDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 121 °C (decomp) | CAS Common Chemistry |
| Name | 5-Fluoro-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 | 1.7019999999999997 | RDKit |
| Molar Refractivity | 36.051700000000004 | RDKit |
