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Molecule
3-Chloro-6-Phenylpyridazine
CAS: 20375-65-9 · C10H7ClN2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 20375-65-9
- Molecular Formula
- C10H7ClN2
- Molecular Mass
- 190.63 g/mol
Identifiers
CAS Registry Number
20375-65-9
SMILES
Clc1ccc(-c2ccccc2)nn1
InChI Key
BUBRFWDEAVIFMV-UHFFFAOYSA-N
InChI
InChI=1S/C10H7ClN2/c11-10-7-6-9(12-13-10)8-4-2-1-3-5-8/h1-7H
Names and Synonyms
- 3-Chloro-6-Phenylpyridazine Synonym
- Pyridazine, 3-chloro-6-phenyl- Synonym
- 3-Chloro-6-phenylpyridazine Synonym
- 3-Phenyl-6-chloropyridazine Synonym
- 6-Phenyl-3-chloropyridazine Synonym
- NSC 28739 Synonym
- 6-Chloro-3-phenylpyridazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.63 g/mol | CAS Common Chemistry |
| 190.633 g/mol | RDKit | |
| Canonical SMILES | ClC=1N=NC(=CC1)C2=CC=CC=C2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H7ClN2/c11-10-7-6-9(12-13-10)8-4-2-1-3-5-8/h1-7H | CAS Common Chemistry |
| InChI Key | InChIKey=BUBRFWDEAVIFMV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 158-160 °C | CAS Common Chemistry |
| Name | 3-Chloro-6-phenylpyridazine | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 25.78 Ų | RDKit |
| 24.72 Ų | chempirical lib | |
| LogP | 2.7970000000000015 | RDKit |
| 2.797 | RDKit | |
| Molar Refractivity | 52.478000000000016 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 190.029775904 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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 = 190.63 g/mol. Edit any field — others recompute live.
