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Molecule
4-Bromo-6-Chloro-1H-Indazole
CAS: 885519-03-9 · C7H4BrClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 885519-03-9
- Molecular Formula
- C7H4BrClN2
- Molecular Mass
- 231.48 g/mol
Identifiers
CAS Registry Number
885519-03-9
SMILES
Clc1cc(Br)c2cn[nH]c2c1
InChI Key
KCDKINCUTSIQAF-UHFFFAOYSA-N
InChI
InChI=1S/C7H4BrClN2/c8-6-1-4(9)2-7-5(6)3-10-11-7/h1-3H,(H,10,11)
Names and Synonyms
- 4-Bromo-6-Chloro-1H-Indazole Systematic Name
- 1H-Indazole, 4-bromo-6-chloro- Synonym
- 4-Bromo-6-chloro-1H-indazole Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 231.48 g/mol | CAS Common Chemistry |
| 231.48000000000002 g/mol | RDKit | |
| 232.485 g/mol | chempirical lib | |
| Canonical SMILES | ClC=1C=C(Br)C=2C=NNC2C1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H4BrClN2/c8-6-1-4(9)2-7-5(6)3-10-11-7/h1-3H,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=KCDKINCUTSIQAF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Bromo-6-chloro-1H-indazole | CAS Common Chemistry |
| Heavy Atom Count | 11 | 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 | 2.9788000000000006 | RDKit |
| 2.9788 | RDKit | |
| Molar Refractivity | 48.8037 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 229.924637908 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 231.48 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H4BrClN2.
