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410086-28-1

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Basic Information
CAS No.: 410086-28-1
Name: 7-(Trifluoromethyl)isoquinolin-1(2H)-one
Article Data: 3
Molecular Structure:
Molecular Structure of 410086-28-1 (7-(Trifluoromethyl)isoquinolin-1(2H)-one)
Formula: C10H6F3NO
Molecular Weight: 213.159
Synonyms: 7-(Trifluoromethyl)-2-hydroisoquinolin-1-one;7-(Trifluoromethyl)-2H-isoquinolin-1-one;
Density: 1.37 g/cm3
Boiling Point: 361.491 °C at 760 mmHg
Flash Point: 172.424 °C
PSA: 33.12000
LogP: 2.95920
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Specification

The 7-(Trifluoromethyl)isoquinolin-1(2H)-one, with the CAS registry number 410086-28-1, is also known as 7-(Trifluoromethyl)-2-hydroisoquinolin-1-one. This chemical's molecular formula is C10H6F3NO and molecular weight is 213.16. What's more, its systematic name is 7-(Trifluoromethyl)-2H-isoquinolin-1-one.

Physical properties of 7-(Trifluoromethyl)isoquinolin-1(2H)-one are: (1)ACD/LogP: 3.29; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.29; (4)ACD/LogD (pH 7.4): 3.29; (5)ACD/BCF (pH 5.5): 186.226; (6)ACD/BCF (pH 7.4): 186.221; (7)ACD/KOC (pH 5.5): 1467.246; (8)ACD/KOC (pH 7.4): 1467.207; (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: 1.509; (14)Molar Refractivity: 46.489 cm3; (15)Molar Volume: 155.597 cm3; (16)Polarizability: 18.43×10-24 cm3; (17)Surface Tension: 33.933 dyne/cm; (18)Density: 1.37 g/cm3; (19)Flash Point: 172.424 °C; (20)Enthalpy of Vaporization: 60.733 kJ/mol; (21)Boiling Point: 361.491 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: c1cc(cc2c1cc[nH]c2=O)C(F)(F)F
(2)InChI: InChI=1S/C10H6F3NO/c11-10(12,13)7-2-1-6-3-4-14-9(15)8(6)5-7/h1-5H,(H,14,15)
(3)InChIKey: BTXOPRIQIDKOLM-UHFFFAOYSA-N