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5-Chloro-1H-Indazole
CAS: 698-26-0 | C7H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
698-26-0
Molecular Formula:
C7H5ClN2
Molecular Mass:
152.58 g/mol
Names and Synonyms:
5-Chloro-1H-Indazole
1H-Indazole, 5-chloro-
5-Chloro-1H-indazole
5-Chloroindazole
NSC 78434
Identifiers:
SMILES:
Clc1ccc2[nH]ncc2c1
InChI:
InChI=1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10)
Key Properties
Melting Point
119-120 °C @ Solvent: Water
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 | 152.58 g/mol | CAS Common Chemistry |
| 152.584 g/mol | RDKit | |
| 152.01412584 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=2NN=CC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2/c8-6-1-2-7-5(3-6)4-9-10-7/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=FVNCILPDWNBPLK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 119-120 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 5-Chloro-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 | 2.2162999999999995 | RDKit |
| Molar Refractivity | 41.10370000000001 | RDKit |
