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| CAS No.: | 214045-85-9 |
|---|---|
| Name: | 1(2H)-Isoquinolinone,6-fluoro-(9CI) |
| Article Data: | 14 |
| Molecular Structure: | |
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| Formula: | C9H6FNO |
| Molecular Weight: | 163.151 |
| Synonyms: | 6-Fluoro-1-isoquinolone;6-Fluoro-2H-isoquinolin-1-one;6-fluoro-2H-isoquinolin-1-one; |
| Density: | 1.292 g/cm3 |
| Boiling Point: | 392.615 °C at 760 mmHg |
| Flash Point: | 191.247 °C |
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Specification
The 1(2H)-Isoquinolinone,6-fluoro-, with the CAS registry number 214045-85-9, has the systematic name of 6-fluoro-2H-isoquinolin-1-one. And the molecular formula of this chemical is C9H6FNO. It belongs to the proudct category of Halide.
The physical properties of 1(2H)-Isoquinolinone,6-fluoro- are as following: (1)ACD/LogP: 2.20; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.202; (4)ACD/LogD (pH 7.4): 2.202; (5)ACD/BCF (pH 5.5): 27.744; (6)ACD/BCF (pH 7.4): 27.743; (7)ACD/KOC (pH 5.5): 375.52; (8)ACD/KOC (pH 7.4): 375.516; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 29.1 Å2; (13)Index of Refraction: 1.571; (14)Molar Refractivity: 41.503 cm3; (15)Molar Volume: 126.296 cm3; (16)Polarizability: 16.453×10-24cm3; (17)Surface Tension: 41.678 dyne/cm; (18)Density: 1.292 g/cm3; (19)Flash Point: 191.247 °C; (20)Enthalpy of Vaporization: 64.239 kJ/mol; (21)Boiling Point: 392.615 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: c1cc2c(cc[nH]c2=O)cc1F
(2)InChI: InChI=1/C9H6FNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,(H,11,12)
(3)InChIKey: VCCTUCDRIAEXLU-UHFFFAOYAZ