1(3H)-Isobenzofuranone,4-nitro- (65399-18-0)

The 4-Nitrophthalide, with the CAS registry number 65399-18-0, is also known as 4-Nitro-1(3H)-isobenzofuranone. It belongs to the product categories of Heterocycles; Heterocyclic Compound. This chemical's molecular formula is C₈H₅NO₄ and molecular weight is 179.13. What's more, its systematic name is called 4-Nitro-2-benzofuran-1(3H)-one.

Physical properties about this chemical are: (1)ACD/LogP: 0.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.61; (4)ACD/LogD (pH 7.4): 0.61; (5)ACD/BCF (pH 5.5): 1.72; (6)ACD/BCF (pH 7.4): 1.72; (7)ACD/KOC (pH 5.5): 51.24; (8)ACD/KOC (pH 7.4): 51.24; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 72.12 Å²; (13)Index of Refraction: 1.632; (14)Molar Refractivity: 42.09 cm³; (15)Molar Volume: 117.9 cm³; (16)Surface Tension: 65.1 dyne/cm; (17)Density: 1.519 g/cm³; (18)Flash Point: 230.4 °C; (19)Enthalpy of Vaporization: 66.76 kJ/mol; (20)Boiling Point: 414.6 °C at 760 mmHg; (21)Vapour Pressure: 4.39E-07 mmHg at 25°C; (22)Melting Point: 151-154 °C.

You can still convert the following datas into molecular structure:
(1)SMILES:[O-][N+](=O)c2cccc1C(=O)OCc12
(2)InChI:InChI=1/C8H5NO4/c10-8-5-2-1-3-7(9(11)12)6(5)4-13-8/h1-3H,4H2
(3)InChIKey:NTPUVQUUAYGRHK-UHFFFAOYAR