The 4-(4-Chlorophenyl)-1-(2H)-phthalazinone, with the CAS registry number 51334-86-2, is also known as 1(2H)-Phthalazinone, 4-(4-chlorophenyl)-. This chemical's molecular formula is C14H9ClN2O and molecular weight is 256.69. What's more, its systematic name is called 4-(4-Chlorophenyl)phthalazin-1(2H)-one. It should be kept in a cold and dry place.
Physical properties about 4-(4-Chlorophenyl)-1-(2H)-phthalazinone are: (1)ACD/LogP: 3.06; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.06; (4)ACD/LogD (pH 7.4): 3.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.4; (8)ACD/KOC (pH 7.4): 1.4; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 32.67 Å2; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 70.97 cm3; (15)Molar Volume: 188.4 cm3; (16)Surface Tension: 51.3 dyne/cm; (17)Density: 1.36 g/cm3; (18)Flash Point: 258.3 °C; (19)Enthalpy of Vaporization: 80.2 kJ/mol; (20)Boiling Point: 503.5 °C at 760 mmHg; (21)Vapour Pressure: 9.26E-11 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Clc3ccc(C/1=N/NC(=O)c2ccccc\12)cc3
(2) InChI: InChI=1/C14H9ClN2O/c15-10-7-5-9(6-8-10)13-11-3-1-2-4-12(11)14(18)17-16-13/h1-8H,(H,17,18)
(3) InChIKey: ZHLKSRYOYNILEG-UHFFFAOYAD
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