HuagongsheHuagongshe Chemistry Print Report · For research reference only
4,5-Dichloro-2-phenyl-3(2H)-pyridazinone
1-Phenyl-4 · AKOS B029234 · AURORA KA-446 · OTAVA-BB BB0128630037 · 5-dichloro-6-pyridazone · 1-fenyl-4,5-dichlor-6-pyridazinon · 1-Phenyl-4,5-dichloro-6-pyridazine · 1-PHENYL-4,5-DICHLORO-5-PYRIDAZONE
Identifiers & Physical Properties
| CAS No. | 1698-53-9 |
|---|---|
| Molecular formula | C10H6Cl2N2O |
| Average molar mass | 241.07 g/mol |
| Monoisotopic mass | 239.98571817 g/mol |
| SMILES | O=c1c(Cl)c(Cl)cnn1-c1ccccc1 |
| InChIKey | VKWCOHVAHQOJGU-UHFFFAOYSA-N |
| PubChem CID | 72813 |
| ChEMBL | CHEMBL610198 |
| EC No. | 216-917-6 |
| DTXSID | DTXSID60168751 |
Chemical & Physical Properties
| XLogP | 2.1 |
|---|---|
| Topological polar surface area | 32.7 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 1 |
| Heavy atoms | 15 |
| Formal charge | 0 |
| Complexity | 332 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Melting point | 164-166 °C (lit.) |
| Boiling point | 307.0±52.0 °C(Predicted) |
| Density | 1.4887 (rough estimate) |
| Refractive index | 1.5500 (estimate) |
| Storage conditions | Sealed in dry,Room Temperature |
| pKa (acidity coefficient) | -3.44±0.60(Predicted) |
| Physical state | Crystalline Powder |
| Color | Light beige |
| InChI | 1S/C10H6Cl2N2O/c11-8-6-13-14(10(15)9(8)12)7-4-2-1-3-5-7/h1-6H |
| InChIKey | VKWCOHVAHQOJGU-UHFFFAOYSA-N |
| SMILES | ClC1=C(Cl)C(=O)N(N=C1)c2ccccc2 |
| CAS DataBase Reference | 1698-53-9(CAS DataBase Reference) |
| FDA UNII | N78AH78WRV |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
| Target organs | Respiratory system |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Hazard symbols | Xi |
| Risk statements (R) | 36/37/38 |
| Safety statements (S) | 26-37/39 |
| Water hazard class (WGK) | 2 |
| RTECS number | UR6200000 |
| Hazard Note | Irritant |
| Customs code | 29339980 |
| Storage class | 11 - Combustible Solids |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Safety & Regulations
| GHS classification | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | dust mask type N95 (US), Eyeshields, Gloves |
| Water hazard class (WGK) | 2 |
| RTECS number | UR6200000 |
| Customs code | 29339980 |
| Risk statements (R) | 36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | Xi |
| hazard_note | Irritant |
| Safety statements (S) | 26-37/39 |
| Storage class | 11 - Combustible Solids |
| Target organs | Respiratory system |
| GHS hazard statements | H315-H319-H335 |
| Hazard class | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| GHS precautionary statements | P261-P264-P271-P280-P302+P352-P305+P351+P338 |
Applications & Uses
Uses
1-Phenyl-4,5-dichloro-6-pyridazone is part of a group of arylated pyridazin-3(2H)-one compounds that act as anti-cancer agents. 1-Phenyl-4,5-dichloro-6-pyridazone also has herbicidal activity.