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CAS No.: | 6936-87-4 |
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Name: | 3-(1H-indol-3-yl)-3H-isobenzofuran-1-one |
Article Data: | 7 |
Molecular Structure: | |
Formula: | C16H11NO2 |
Molecular Weight: | 249.26 |
Synonyms: | Phthalide, 3-indol-3-yl- (6CI,8CI);NSC 42087;3-(1H-Indol-3-yl)-2-benzofuran-1(3H)-one; |
Density: | 1.364 g/cm3 |
Boiling Point: | 492.3 °C at 760 mmHg |
Flash Point: | 251.5 °C |
PSA: | 42.09000 |
LogP: | 3.42770 |
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The 1(3H)-Isobenzofuranone, 3-(1H-indol-3-yl)-, with the CAS registry number 6936-87-4, is also known as Phthalide, 3-indol-3-yl- (6CI,8CI). This chemical's molecular formula is C16H11NO2 and molecular weight is 249.26. What's more, its systematic name is 3-(1H-indol-3-yl)-2-benzofuran-1(3H)-one.
Physical properties of 1(3H)-Isobenzofuranone, 3-(1H-indol-3-yl)- are: (1)ACD/LogP: 2.51; (2)# of Rule of 5 Violations: 0; (3)#H bond acceptors: 3; (4)#H bond donors: 1; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 31.23 Å2; (7)Index of Refraction: 1.721; (8)Molar Refractivity: 72.27 cm3; (9)Molar Volume: 182.6 cm3; (10)Polarizability: 28.65×10-24cm3; (11)Surface Tension: 63.6 dyne/cm; (12)Density: 1.364 g/cm3; (13)Flash Point: 251.5 °C; (14)Enthalpy of Vaporization: 75.92 kJ/mol; (15)Boiling Point: 492.3 °C at 760 mmHg; (16)Vapour Pressure: 7.76E-10 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2OC(c1ccccc12)c4c3ccccc3nc4
(2)InChI: InChI=1S/C16H11NO2/c18-16-12-7-2-1-6-11(12)15(19-16)13-9-17-14-8-4-3-5-10(13)14/h1-9,15,17H
(3)InChIKey: NFKMAYYHLXEVDM-UHFFFAOYSA-N