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| CAS No.: | 132680-54-7 |
|---|---|
| Name: | 6-METHOXYISOINDOLIN-1-ONE |
| Molecular Structure: | |
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| Formula: | C9H9NO2 |
| Molecular Weight: | 163.176 |
| Synonyms: | 6-Methoxy-2,3-dihydroisoindol-1-one; |
| Density: | 1.208 g/cm3 |
| Melting Point: | 189-190 °C(Solv: ethyl acetate (141-78-6)) |
| Boiling Point: | 428.012 °C at 760 mmHg |
| Flash Point: | 212.654 °C |
| PSA: | 38.33000 |
| LogP: | 1.26740 |
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Specification
The 1H-Isoindol-1-one,2,3-dihydro-6-methoxy-, with CAS registry number 132680-54-7, has the systematic name of 6-methoxy-2,3-dihydro-1H-isoindol-1-one. Besides this, it is also called 6-Methoxyisoindolin-1-one. And the chemical formula of this chemical is C9H9NO2.
Physical properties of 1H-Isoindol-1-one,2,3-dihydro-6-methoxy-: (1)ACD/LogP: 0.58; (2)# of Rule of 5 Violations: 0; (3)ACD/BCF (pH 5.5): 1; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 22; (6)ACD/KOC (pH 7.4): 22; (7)#H bond acceptors: 3; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 38.33 Å2; (11)Index of Refraction: 1.565; (12)Molar Refractivity: 43.973 cm3; (13)Molar Volume: 135.057 cm3; (14)Polarizability: 17.432×10-24cm3; (15)Surface Tension: 42.329 dyne/cm; (16)Density: 1.208 g/cm3; (17)Flash Point: 212.654 °C; (18)Enthalpy of Vaporization: 68.308 kJ/mol; (19)Boiling Point: 428.012 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: COc1cc2C(=O)NCc2cc1
(2)InChI: InChI=1/C9H9NO2/c1-12-7-3-2-6-5-10-9(11)8(6)4-7/h2-4H,5H2,1H3,(H,10,11)
(3)InChIKey: JHEFFTKSFOORGS-UHFFFAOYAE
(4)Std. InChI: InChI=1S/C9H9NO2/c1-12-7-3-2-6-5-10-9(11)8(6)4-7/h2-4H,5H2,1H3,(H,10,11)
(5)Std. InChIKey: JHEFFTKSFOORGS-UHFFFAOYSA-N