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630423-43-7

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Basic Information
CAS No.: 630423-43-7
Name: 6-(Trifluoromethoxy)isoquinolin-1(2H)-one
Molecular Structure:
Molecular Structure of 630423-43-7 (6-(Trifluoromethoxy)isoquinolin-1(2H)-one)
Formula: C10H6F3NO2
Molecular Weight: 229.1553
Synonyms: 6-(Trifluoromethoxy)-2-hydroisoquinolin-1-one;
Density: 1.41 g/cm3
Boiling Point: 376.64 °C at 760 mmHg
Flash Point: 181.586 °C
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Specification

The CAS registry number of 6-(Trifluoromethoxy)isoquinolin-1(2H)-one is 630423-43-7. This chemical is also known as 6-(Trifluoromethoxy)-2-hydroisoquinolin-1-one. The molecular formula of it is C10H6F3NO2 and molecular weight is 229.1553. Its systematic name is called 6-(trifluoromethoxy)isoquinolin-1(2H)-one.

Physical properties about this chemical are: (1)ACD/LogP: 3.50; (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): 25; (6)ACD/BCF (pH 7.4): 25; (7)ACD/KOC (pH 5.5): 350; (8)ACD/KOC (pH 7.4): 350; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.511; (13)Molar Refractivity: 48.645 cm3; (14)Molar Volume: 162.48 cm3; (15)Surface Tension: 35.242 dyne/cm; (16)Density: 1.41 g/cm3; (17)Flash Point: 181.586 °C; (18)Enthalpy of Vaporization: 62.431 kJ/mol; (19)Boiling Point: 376.64 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: FC(F)(F)Oc2ccc1c(\C=C/NC1=O)c2
(2)InChI: InChI=1/C10H6F3NO2/c11-10(12,13)16-7-1-2-8-6(5-7)3-4-14-9(8)15/h1-5H,(H,14,15)
(3)InChIKey: LAVPRKAUDVLKED-UHFFFAOYAH