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Molecule
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
Identifiers
CAS Registry Number
29110-74-5
SMILES
Clc1n[nH]c2ccccc12
InChI Key
QPHAGNNWDZSKJH-UHFFFAOYSA-N
InChI
InChI=1S/C7H5ClN2/c8-7-5-3-1-2-4-6(5)9-10-7/h1-4H,(H,9,10)
Names and Synonyms
- 3-Chloroindazole Systematic Name
- 1H-Indazole, 3-chloro- Synonym
- 3-Chloro-1H-indazole Synonym
- 3-Chloroindazole Synonym
- NSC 42179 Synonym
- NSC 44503 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.58 g/mol | CAS Common Chemistry |
| 152.58399999999997 g/mol | RDKit | |
| 152.584 g/mol | RDKit | |
| 153.589 g/mol | chempirical lib | |
| 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 |
| 2.2163 | RDKit | |
| Molar Refractivity | 41.10370000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 152.01412584 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 152.58 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H5ClN2.
