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3-Chloroindazole
CAS: 29110-74-5 | C7H5ClN2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
29110-74-5
Molecular Formula:
C7H5ClN2
Molecular Mass:
152.58 g/mol
Names and Synonyms:
3-Chloroindazole
1H-Indazole, 3-chloro-
3-Chloro-1H-indazole
3-Chloroindazole
NSC 42179
NSC 44503
Identifiers:
SMILES:
Clc1n[nH]c2ccccc12
InChI:
InChI=1S/C7H5ClN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)
Key Properties
Melting Point
149 °C
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 |
| 152.58399999999997 g/mol | RDKit | |
| 152.01412584 g/mol | RDKit | |
| Canonical SMILES | ClC1=NNC=2C=CC=CC12 | CAS Common Chemistry |
| InChI | InChI=1S/C7H5ClN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10) | CAS Common Chemistry |
| InChI Key | InChIKey=QPHAGNNWDZSKJH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 149 °C | CAS Common Chemistry |
| Name | 3-Chloroindazole | 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 | 2.2163000000000004 | RDKit |
| Molar Refractivity | 41.10370000000002 | RDKit |
