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CAS No.: | 622369-38-4 |
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Name: | 7-Fluoro-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carbonitrile |
Article Data: | 5 |
Molecular Structure: | |
Formula: | C11H7FN2O2 |
Molecular Weight: | 218.187 |
Synonyms: | 7-Fluoro-6-methoxy-4-oxo-1,4-dihydro-3-quinolinecarbonitrile; |
Density: | 1.404 g/cm3 |
Boiling Point: | 362.703 °C at 760 mmHg |
Flash Point: | 173.157 °C |
PSA: | 65.88000 |
LogP: | 1.54748 |
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The 7-Fluoro-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carbonitrile, with the CAS registry number 622369-38-4, is also known as 7-Fluoro-6-methoxy-4-oxo-1,4-dihydro-3-quinolinecarbonitrile. This chemical's molecular formula is C11H7FN2O2 and molecular weight is 218.18. What's more, its IUPAC name is called 7-Fluoro-6-methoxy-4-oxo-1H-quinoline-3-carbonitrile.
Physical properties about 7-Fluoro-6-methoxy-4-oxo-1,4-dihydroquinoline-3-carbonitrile are: (1)ACD/LogP: 1.021; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.02; (4)ACD/LogD (pH 7.4): 1.02; (5)ACD/BCF (pH 5.5): 3.52; (6)ACD/BCF (pH 7.4): 3.52; (7)ACD/KOC (pH 5.5): 85.58; (8)ACD/KOC (pH 7.4): 85.63; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 62.12 Å2; (13)Index of Refraction: 1.599; (14)Molar Refractivity: 53.092 cm3; (15)Molar Volume: 155.391 cm3; (16)Polarizability: 21.047×10-24cm3; (17)Surface Tension: 56.079 dyne/cm; (18)Density: 1.404 g/cm3; (19)Flash Point: 173.157 °C; (20)Enthalpy of Vaporization: 60.868 kJ/mol; (21)Boiling Point: 362.703 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: COc1cc2c(cc1F)N\C=C(\C#N)C2=O
(2) InChI: InChI=1S/C11H7FN2O2/c1-16-10-2-7-9(3-8(10)12)14-5-6(4-13)11(7)15/h2-3,5H,1H3,(H,14,15)
(3) InChIKey: BOQICIDBVOCNQA-UHFFFAOYSA-N