HuagongsheHuagongshe Chemistry Print Report · For research reference only
1,4-Dichlorophthalazine
Dichlorophthalazine · 1,4-Dichlorophtalazine · 1,4-Dichloro-2,3-benzodiazine · 1,4-Dichloropyrazine · 1,4-DICHLOROPHALAZINE · 1,4-DICHLOROPHTHALAZINE · Phthalazine, 1,4-dichloro- · 1,4-Dichlorophthalazine>1,4-Dichlorophthalazine,98%
Identifiers & Physical Properties
| CAS No. | 4752-10-7 |
|---|---|
| Molecular formula | C8H4Cl2N2 |
| Average molar mass | 199.03 g/mol |
| Monoisotopic mass | 197.97515349 g/mol |
| SMILES | Clc1nnc(Cl)c2ccccc12 |
| InChIKey | ODCNAEMHGMYADO-UHFFFAOYSA-N |
| PubChem CID | 78490 |
| ChEMBL | CHEMBL3185198 |
| EC No. | 225-275-6 |
| DTXSID | DTXSID1049306 |
Chemical & Physical Properties
| XLogP | 3.5 |
|---|---|
| Topological polar surface area | 25.8 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 2 |
| Rotatable bonds | 0 |
| Heavy atoms | 12 |
| Formal charge | 0 |
| Complexity | 147 |
| SpringerMaterials Properties | Nuclear quadrupole resonance spectroscopy |
| Melting point | 160-162 °C (lit.) |
| Boiling point | 397.3±22.0 °C(Predicted) |
| Density | 1.486±0.06 g/cm3(Predicted) |
| Storage conditions | -20°C |
| Solubility | Chloroform, MethanolSparingly soluble in water.(0.26 g/L) (25°C), |
| pKa (acidity coefficient) | -0.44±0.30(Predicted) |
| Physical state | Powder or Crystalline Powder |
| Color | White to yellow |
| Sensitivity | Moisture Sensitive |
| InChI | InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H |
| InChIKey | ODCNAEMHGMYADO-UHFFFAOYSA-N |
| SMILES | C1(Cl)C2=C(C=CC=C2)C(Cl)=NN=1 |
| CAS DataBase Reference | 4752-10-7(CAS DataBase Reference) |
| FDA UNII | 0OW60266KO |
| UNSPSC Code | 12352100 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| Customs code | 29339900 |
| Storage class | 11 - Combustible Solids |
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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Personal protective equipment (PPE) | Eyeshields, Gloves, type N95 (US) |
| Water hazard class (WGK) | 3 |
| Customs code | 29339900 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Storage class | 11 - Combustible Solids |
| GHS hazard statements | H315-H319-H335 |
| GHS precautionary statements | P261-P305+P351+P338 |
Applications & Uses
Uses
1,4-Dichlorophthalazine was used as starting reagent in the synthesis of series of 4-aryl-1-(4-methylpiperazin-1-yl)phthalazines. It was used as coupling reagent in the synthesis of novel soluble polymer-bound ligand. It was often used as building block in medicinal chemistry synthesis.
Uses
1,4-Dichlorophthalazine Oftens used building block in medicinal chemistry synthesis.1,2