1,4-Dichlorophthalazine
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Basic information
- CAS
4752-10-7- Standard SMILES
Clc1nnc(Cl)c2ccccc12- InChIKey
ODCNAEMHGMYADO-UHFFFAOYSA-N- Molecular formula
- C8H4Cl2N2
- Average molar mass
- 199.03 g/mol
- Monoisotopic mass
- 197.97515349
Names & identifiers
- Preferred name
- 1,4-Dichlorophthalazine
- IUPAC
- 1,4-dichlorophthalazine
- English name
- 1,4-Dichlorophthalazine
- Molecular formula
- C8H4Cl2N2
- Molecular weight
- 199.04
Names & synonyms
1,4-Dichlorophthalazine4752-10-7Phthalazine, 1,4-dichloro-CCRIS 6799DTXSID10493060OW60266KOEINECS 225-275-6UNII-0OW60266KODTXCID7029162RefChem:73240225-275-6ODCNAEMHGMYADO-UHFFFAOYSA-N
Show more names
1,4-Dichloro-2,3-benzodiazine1,4-Dichloropyrazine1,4-DICHLOROPHALAZINE1,4-Dichlorophthalazine>1,4-Dichlorophthalazine,98%JR-8370, 1,4-Dichlorophthalazine, 97%
MFCD000069091,4-dichloro-phthalazinedichlorophthalazine1,4-dichloropthalazine1,4-dichorophthalazine1,4-Dichlorophtalazine1,4 Dichlorophthalazine1.4-Dichlorophthalazine
Database identifiers
- CAS
4752-10-7- PubChem CID
- 78490
- DTXSID
DTXSID1049306- ChEMBL
CHEMBL3185198- UNII
- 0OW60266KO
- EC Number
- 225-275-6
- Nikkaji
- J236.381J
Properties
Computed structural propertiesFilling in
- XLogP
- 3.5
- Topological polar surface area
- 25.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 147
Experimental & physicochemical properties
SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy
Physicochemical properties
- Melting point
- 160 · 160-162 °C (lit.)
- Boiling point
- 397.3 · 397.3±22.0 °C(Predicted)
- Density
- 1.486 · 1.486±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- solubility
- Chloroform, Methanol
- pka
- -0.44 · -0.44±0.30(Predicted)
- form
- Powder or Crystalline Powder
- color
- White to yellow
- Water Solubility
- Sparingly soluble in water.(0.26 g/L) (25°C),
- Sensitive
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (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 information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- hs_code
- 29339900
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319-H335
- Precautionary statements
- P261-P305+P351+P338
Chemistry & industry
Applications
Uses1,4-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.
Uses1,4-Dichlorophthalazine Oftens used building block in medicinal chemistry synthesis.1,2
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
99 records
Compound notes
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