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| CAS No.: | 23386-41-6 |
|---|---|
| Name: | 3-OXO-2,3-DIHYDRO-1H-ISOINDOLE-5-CARBOXYLIC ACID |
| Molecular Structure: | |
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| Formula: | C9H7NO3 |
| Molecular Weight: | 177.159 |
| Synonyms: | 5-Isoindolinecarboxylic acid, 3-oxo- (8CI);3-Oxoisoindoline-5-carboxylic acid; |
| Density: | 1.434 g/cm3 |
| Melting Point: | 351.2-353.1 °C |
| Boiling Point: | 539.494 °C at 760 mmHg |
| Flash Point: | 280.076 °C |
| PSA: | 69.89000 |
| LogP: | 0.63860 |
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Specification
3-Oxo-2,3-dihydro-1H-isoindole-5-carboxylic acid, with the CAS registry number 23386-41-6, is also named as 1H-Isoindole-5-carboxylic acid, 2,3-dihydro-3-oxo-. This chemical's molecular formula is C9H7NO3 and molecular weight is 177.16. What's more, its systematic name is 3-Oxo-5-isoindolinecarboxylic acid.
Physical properties of 3-Oxo-2,3-dihydro-1H-isoindole-5-carboxylic acid are: (1)ACD/LogP: 0.104; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.43; (4)ACD/LogD (pH 7.4): -2.86; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 66.4 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 44.224 cm3; (15)Molar Volume: 123.585 cm3; (16)Polarizability: 17.532×10-24cm3; (17)Surface Tension: 61.7 dyne/cm; (18)Density: 1.434 g/cm3; (19)Flash Point: 280.076 °C; (20)Enthalpy of Vaporization: 85.978 kJ/mol; (21)Boiling Point: 539.494 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: OC(=O)c1cc2C(=O)NCc2cc1
(2)Std. InChI: InChI=1S/C9H7NO3/c11-8-7-3-5(9(12)13)1-2-6(7)4-10-8/h1-3H,4H2,(H,10,11)(H,12,13)
(3)Std. InChIKey: VJAXCBJUBWJIRY-UHFFFAOYSA-N