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CAS No.: | 630423-20-0 |
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Name: | 5-(Trifluoromethoxy)isoquinolin-1(2H)-one |
Molecular Structure: | |
Formula: | C10H6F3NO2 |
Molecular Weight: | 229.04 |
Synonyms: | 5-(Trifluoromethoxy)-2-hydroisoquinolin-1-one; |
Density: | 1.41 g/cm3 |
Boiling Point: | 376.032 °C at 760 mmHg |
Flash Point: | 181.218 °C |
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The 5-(Trifluoromethoxy)isoquinolin-1(2H)-one, with the CAS registry number 630423-20-0, is also known as 5-(Trifluoromethoxy)-2-hydroisoquinolin-1-one. This chemical's molecular formula is C10H6F3NO2 and molecular weight is 229.04. What's more, its systematic name is 5-(Trifluoromethoxy)isoquinolin-1(2H)-one.
Physical properties about 5-(Trifluoromethoxy)isoquinolin-1(2H)-one are: (1)ACD/LogP: 4.49; (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): 26; (6)ACD/BCF (pH 7.4): 26; (7)ACD/KOC (pH 5.5): 363; (8)ACD/KOC (pH 7.4): 363; (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: 1.511; (14)Molar Refractivity: 48.645 cm3; (15)Molar Volume: 162.48 cm3; (16)Polarizability: 19.284×10-24 cm3; (17)Surface Tension: 35.242 dyne/cm; (18)Density: 1.41 g/cm3; (19)Flash Point: 181.218 °C; (20)Enthalpy of Vaporization: 62.362 kJ/mol; (21)Boiling Point: 376.032 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(F)Oc2cccc1c2\C=C/NC1=O
(2) InChI: InChI=1/C10H6F3NO2/c11-10(12,13)16-8-3-1-2-7-6(8)4-5-14-9(7)15/h1-5H,(H,14,15)
(3) InChIKey: QOYYLBLZOGTYBQ-UHFFFAOYAR