Name: 5-METHOXY-2,3-DIHYDRO-ISOINDOL-1-ONE
SKU: 22246-66-8

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Basic Information

Molecular Structure:
CAS No.:	22246-66-8
Name:	5-METHOXY-2,3-DIHYDRO-ISOINDOL-1-ONE
Article Data:	28

Formula:	C₉H₉NO₂
Molecular Weight:	163.176
Synonyms:	Phthalimidine,5-methoxy- (8CI);5-Methoxy-2,3-dihydroisoindol-1-one;5-Methoxyisoindolin-1-one;
Density:	1.208 g/cm³
Melting Point:	160-161℃ (acetonitrile ethyl ether )
Boiling Point:	439.235 °C at 760 mmHg
Flash Point:	219.442 °C
PSA:	38.33000
LogP:	1.26740

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Specification

The 1H-Isoindol-1-one,2,3-dihydro-5-methoxy-, with CAS registry number 22246-66-8, has the systematic name of 5-methoxy-2,3-dihydro-1H-isoindol-1-one. Besides this, it is also called 5-methoxyisoindolin-1-one. And the chemical formula of this chemical is C₉H₉NO₂.

Physical properties of 1H-Isoindol-1-one,2,3-dihydro-5-methoxy-: (1)ACD/LogP: 1.32; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0; (4)ACD/LogD (pH 7.4): 0; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 31; (8)ACD/KOC (pH 7.4): 31; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.33 Å²; (13)Index of Refraction: 1.565; (14)Molar Refractivity: 43.973 cm³; (15)Molar Volume: 135.057 cm³; (16)Polarizability: 17.432×10^-24cm³; (17)Surface Tension: 42.329 dyne/cm; (18)Density: 1.208 g/cm³; (19)Flash Point: 219.442 °C; (20)Enthalpy of Vaporization: 69.616 kJ/mol; (21)Boiling Point: 439.235 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: COc1ccc2C(=O)NCc2c1
(2)InChI: InChI=1/C9H9NO2/c1-12-7-2-3-8-6(4-7)5-10-9(8)11/h2-4H,5H2,1H3,(H,10,11)
(3)InChIKey: VVXUPZRABQQCKL-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C9H9NO2/c1-12-7-2-3-8-6(4-7)5-10-9(8)11/h2-4H,5H2,1H3,(H,10,11)
(5)Std. InChIKey: VVXUPZRABQQCKL-UHFFFAOYSA-N