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| CAS No.: | 4752-10-7 |
|---|---|
| Name: | 1,4-Dichlorophthalazine |
| Article Data: | 51 |
| Molecular Structure: | |
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| Formula: | C8H4Cl2N2 |
| Molecular Weight: | 199.039 |
| Synonyms: | Phthalazine,1,4-dichloro-; |
| EINECS: | 225-275-6 |
| Density: | 1.486 g/cm3 |
| Melting Point: | 160-162 °C(lit.) |
| Boiling Point: | 397.3 °C at 760 mmHg |
| Flash Point: | 226.4 °C |
| Solubility: | Sparingly soluble in water.(0.26 g/L) (25°C), |
| Appearance: | powder |
| PSA: | 25.78000 |
| LogP: | 2.93660 |
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Specification
This product is an organic compound with the formula C8H4Cl2N2. The systematic name of this chemical is 1,4-Dichlorophthalazine. It belongs to the product categories of Building Blocks; Halogenated Heterocycles; Heterocyclic Building Blocks; Pyridazines; Pyridazines Heterocyclic Building Blocks. Its EINECS number is 225-275-6. With the CAS registry number 4752-10-7, it is also named as Phthalazine,1,4-dichloro-. In addition, the molecular weight is 199.04. It can be used as pharmaceutical intermediate. The product should be sealed and stored in containers with dry nitrogen gas at the temperature of - 20 °C. It should be protected from oxides.
Physical properties of 1,4-Dichlorophthalazine are: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.13; (4)ACD/LogD (pH 7.4): 2.13; (5)ACD/BCF (pH 5.5): 24.4; (6)ACD/BCF (pH 7.4): 24.4; (7)ACD/KOC (pH 5.5): 342.59; (8)ACD/KOC (pH 7.4): 342.59; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 25.78 Å2; (13)Index of Refraction: 1.67; (14)Molar Refractivity: 50.06 cm3; (15)Molar Volume: 133.8 cm3; (16)Polarizability: 19.84×10-24cm3; (17)Surface Tension: 59 dyne/cm; (18)Density: 1.486 g/cm3; (19)Flash Point: 226.4 °C; (20)Enthalpy of Vaporization: 62.25 kJ/mol; (21)Boiling Point: 397.3 °C at 760 mmHg; (22)Vapour Pressure: 3.67E-06 mmHg at 25°C.
Preparation: this chemical can be prepared by 2,3-dihydro-phthalazine-1,4-dione at the temperature of 145 °C. This reaction will need reagents PCl5, DMF with the reaction time of 4 hours. The yield is about 78%.
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Uses of 1,4-Dichlorophthalazine: it can be used to produce 1-chloro-4-morpholin-4-yl-phthalazine by heating. It will need solvent ethanol with the reaction time of 10 hours. The yield is about 70%.
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You can still convert the following datas into molecular structure:
(1)SMILES: Clc2nnc(Cl)c1c2cccc1
(2)Std. InChI: InChI=1S/C8H4Cl2N2/c9-7-5-3-1-2-4-6(5)8(10)12-11-7/h1-4H
(3)Std. InChIKey: ODCNAEMHGMYADO-UHFFFAOYSA-N