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CAS No.: | 58022-21-2 |
---|---|
Name: | 1-ISOQUINOLIN-1-YL-ETHANONE |
Article Data: | 27 |
Molecular Structure: | |
Formula: | C11H9NO |
Molecular Weight: | 171.2 |
Synonyms: | Ethanone, 1-(1-isoquinolinyl)-; |
Density: | 1.154 g/cm3 |
Boiling Point: | 314.568 °C at 760 mmHg |
Flash Point: | 152.033 °C |
PSA: | 29.96000 |
LogP: | 2.43740 |
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The 1-Acetylisoquinoline, with the CAS registry number of 58022-21-2, is also known as Ethanone, 1-(1-isoquinolinyl)-. This chemical's molecular formula is C11H9NO and molecular weight is 171.2. What's more, its systematic name is 1-(Isoquinolin-1-yl)ethanone.
Physical properties about the 1-Acetylisoquinoline are: (1)ACD/LogP: 2.13; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2; (4)ACD/LogD (pH 7.4): 2; (5)ACD/BCF (pH 5.5): 23; (6)ACD/BCF (pH 7.4): 23; (7)ACD/KOC (pH 5.5): 331; (8)ACD/KOC (pH 7.4): 331; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 29.96 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 52.215 cm3; (15)Molar Volume: 148.303 cm3; (16)Surface Tension: 48.04 dyne/cm; (17)Density: 1.154 g/cm3; (18)Flash Point: 152.033 °C; (19)Enthalpy of Vaporization: 55.574 kJ/mol; (20)Boiling Point: 314.568 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CC(=O)c2nccc1ccccc12
(2) InChI: InChI=1/C11H9NO/c1-8(13)11-10-5-3-2-4-9(10)6-7-12-11/h2-7H,1H3
(3) InChIKey: UBOQZJCKVLWPLH-UHFFFAOYAZ