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6-Chloro-1H-Indazol-3-Amine
CAS: 16889-21-7 | C7H6ClN3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
16889-21-7
Molecular Formula:
C7H6ClN3
Molecular Mass:
167.60 g/mol
Names and Synonyms:
6-Chloro-1H-Indazol-3-Amine
1H-Indazol-3-amine, 6-chloro-
1H-Indazole, 3-amino-6-chloro-
6-Chloro-1H-indazol-3-amine
6-Chloro-3-aminoindazole
3-Amino-6-chloroindazole
3-Amino-6-chloro-1H-indazole
Identifiers:
SMILES:
N=c1[nH][nH]c2cc(Cl)ccc12
InChI:
InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,(H3,9,10,11)
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 | 167.60 g/mol | CAS Common Chemistry |
| 167.59900000000002 g/mol | RDKit | |
| 167.025024872 g/mol | RDKit | |
| Canonical SMILES | ClC=1C=CC=2C(=NNC2C1)N | CAS Common Chemistry |
| InChI | InChI=1S/C7H6ClN3/c8-4-1-2-5-6(3-4)10-11-7(5)9/h1-3H,(H3,9,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=BPTYMRSBTUERSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Chloro-1H-indazol-3-amine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 55.43 Ų | RDKit |
| LogP | 1.6288699999999998 | RDKit |
| Molar Refractivity | 43.5141 | RDKit |
