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Molecule
Chloridazon
CAS: 1698-60-8 · C10H8ClN3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1698-60-8
- Molecular Formula
- C10H8ClN3O
- Molecular Mass
- 221.65 g/mol
Identifiers
CAS Registry Number
1698-60-8
SMILES
Nc1cnn(-c2ccccc2)c(=O)c1Cl
InChI Key
WYKYKTKDBLFHCY-UHFFFAOYSA-N
InChI
InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2
Names and Synonyms
- Chloridazon Common Name
- 3(2H)-Pyridazinone, 5-amino-4-chloro-2-phenyl- Synonym
- 5-Amino-4-chloro-2-phenyl-3(2H)-pyridazinone Synonym
- HS 119-1 Synonym
- 5-Amino-4-chloro-2,3-dihydro-3-oxo-2-phenylpyridazine Synonym
- PCA Synonym
- Phenazon Synonym
- 1-Phenyl-4-amino-5-chloropyridazin-6-one Synonym
- 1-Phenyl-4-amino-5-chloro-6-pyridazone Synonym
- 1-Phenyl-4-amino-5-chloropyridazone-6 Synonym
- 1-Phenyl-4-amino-5-chlorpyridaz-6-one Synonym
- Pyramine Synonym
- Pyrazon Synonym
- Phenazone Synonym
- Phenazone (herbicide) Synonym
- Pyramin Synonym
- Pyramin (herbicide) Synonym
- 4-Amino-5-chloro-1-phenylpyridazone Synonym
- 5-Amino-4-chloro-2-phenyl-3(2H)-pyridazone Synonym
- 1-Phenyl-4-amino-5-chloro-6(1H)-pyridazinone Synonym
- 4-Amino-5-chloro-1-phenyl-6-pyridazone Synonym
- 5-Amino-4-chloro-2-phenyl-3-pyridazinone Synonym
- 4-Amino-5-chloro-1-phenyl-6-pyridazinone Synonym
- 5-Amino-4-chloro-2-phenyl-2H-pyridazin-3-one Synonym
- BAS 11916H Synonym
- PAC Synonym
- Chloridazon Synonym
- PAC (pesticide) Synonym
- Chloridazone Synonym
- Burex Synonym
- BAS 13033 Synonym
- PCA (pesticide) Synonym
- Suzon Synonym
- Pyramin FL Synonym
- Phenosane Synonym
- Betoxon Synonym
- Pyramin turbo Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 221.65 g/mol | CAS Common Chemistry |
| 221.647 g/mol | RDKit | |
| 221.644 g/mol | chempirical lib | |
| Density | 1.54 g/cm³ | CAS Common Chemistry |
| 1.54 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1C(Cl)=C(N)C=NN1C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H8ClN3O/c11-9-8(12)6-13-14(10(9)15)7-4-2-1-3-5-7/h1-6H,12H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WYKYKTKDBLFHCY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 206 °C | CAS Common Chemistry |
| Name | Chloridazon | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| 3 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 60.91 Ų | RDKit |
| LogP | 1.4681 | RDKit |
| Molar Refractivity | 59.25640000000001 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 221.035589556 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
120
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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 = 221.65 g/mol; density = 1.540 g/mL. Edit any field — others recompute live.
