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| CAS No.: | 65399-18-0 |
|---|---|
| Name: | 4-Nitrophthalide |
| Molecular Structure: | |
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| Formula: | C8H5NO4 |
| Molecular Weight: | 179.132 |
| Synonyms: | 4-Nitrophthalide;4-nitro-1(3H)-isobenzofuranone; |
| Density: | 1.519 g/cm3 |
| Melting Point: | 151-154 °C |
| Boiling Point: | 414.6 °C at 760 mmHg |
| Flash Point: | 230.4 °C |
| PSA: | 72.12000 |
| LogP: | 1.78840 |
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- Total:25 Page 1 of 1 1
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Specification
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