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| CAS No.: | 366452-97-3 |
|---|---|
| Name: | 4-Nitroisoindolin-1-one |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C8H6N2O3 |
| Molecular Weight: | 178.14 |
| Synonyms: | 4-nitro-2,3-dihydro-1H-isoindol-1-one |
| Density: | 1.45 g/cm3 |
| Boiling Point: | 488.773 °C at 760 mmHg |
| Flash Point: | 249.401 °C |
| PSA: | 74.92000 |
| LogP: | 1.69020 |
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Specification
The 4-Nitroisoindolin-1-one is an organic compound with the formula C8H6N2O3. The systematic name of this chemical is 4-nitro-2,3-dihydro-1H-isoindol-1-one. With the CAS registry number 366452-97-3, it is also named as 4-nitro-1-isoindolinone.
Physical properties about 4-Nitroisoindolin-1-one are: (1)ACD/LogP: 0.78; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 24; (5)ACD/KOC (pH 7.4): 24; (6)#H bond acceptors: 5; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 74.92 Å2; (10)Index of Refraction: 1.632; (11)Molar Refractivity: 43.84 cm3; (12)Molar Volume: 122.897 cm3; (13)Polarizability: 17.379×10-24cm3; (14)Surface Tension: 60.632 dyne/cm; (15)Density: 1.45 g/cm3; (16)Flash Point: 249.401 °C; (17)Enthalpy of Vaporization: 75.495 kJ/mol; (18)Boiling Point: 488.773 °C at 760 mmHg.
You can still convert the following datas into molecular structure:
(1)SMILES: O=N(=O)c2cccc1C(=O)NCc12
(2)InChI: InChI=1/C8H6N2O3/c11-8-5-2-1-3-7(10(12)13)6(5)4-9-8/h1-3H,4H2,(H,9,11)
(3)InChIKey: RTDDSWLIZLMORY-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C8H6N2O3/c11-8-5-2-1-3-7(10(12)13)6(5)4-9-8/h1-3H,4H2,(H,9,11)
(5)Std. InChIKey: RTDDSWLIZLMORY-UHFFFAOYSA-N