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| CAS No.: | 2257-69-4 |
|---|---|
| Name: | 4-CHLORO-1,2-DIHYDROPHTHALAZIN-1-ONE |
| Article Data: | 18 |
| Molecular Structure: | |
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| Formula: | C8H5ClN2O |
| Molecular Weight: | 180.593 |
| Synonyms: | 4-Chloro-1(2H)-phthalazinone, 98%; |
| Density: | 1.5 g/cm3 |
| Melting Point: | 273 °C |
| Boiling Point: | 452.7 °C at 760 mmHg |
| Flash Point: | 227.6 °C |
| Hazard Symbols: | R36/37/38:Irritating to eyes, respiratory system and skin.; |
| Risk Codes: | Xi:Irritant; ">  Xi:Irritant; |
| PSA: | 45.75000 |
| LogP: | 1.57650 |
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Specification
The 1(2H)-Phthalazinone,4-chloro-, with the CAS registry number of 2257-69-4, is also known as 4-Chloro-1(2H)-phthalazinone, 98%. This chemical's molecular formula is C8H5ClN2O and molecular weight is 180.59. What's more, its systematic name is 4-Chlorophthalazin-1(2H)-one. In addition, it must be stored in airtight containers and placed in a dry, cool place.
Physical properties about the 1(2H)-Phthalazinone,4-chloro- are: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.72; (4)ACD/LogD (pH 7.4): 1.72; (5)ACD/BCF (pH 5.5): 11.96; (6)ACD/BCF (pH 7.4): 11.96; (7)ACD/KOC (pH 5.5): 205.66; (8)ACD/KOC (pH 7.4): 205.53; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 32.67 Å2; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 45.87 cm3; (15)Molar Volume: 120.2 cm3; (16)Surface Tension: 55.1 dyne/cm; (17)Density: 1.5 g/cm3; (18)Flash Point: 227.6 °C; (19)Enthalpy of Vaporization: 73.93 kJ/mol; (20)Boiling Point: 452.7 °C at 760 mmHg; (21)Vapour Pressure: 8.2E-09 mmHg at 25 °C.
Uses: it is used to produce other chemicals. For example, it is used to produce 4-(2-Hydroxy-ethoxy)-2H-phthalazin-1-one and 4-Pyrrolidin-1-yl-2H-phthalazin-1-one. This reaction needs solvents Ethane-1 and 2-Diol. The reaction time is 5 h. The yield is about 96.2 %.
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You can still convert the following datas into molecular structure:
(1) SMILES: Cl/C1=N/NC(=O)c2ccccc12
(2) InChI: InChI=1/C8H5ClN2O/c9-7-5-3-1-2-4-6(5)8(12)11-10-7/h1-4H,(H,11,12)
(3) InChIKey: QCKGMJDOJRNSMS-UHFFFAOYAM