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440363-05-3

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Basic Information
CAS No.: 440363-05-3
Name: 3-Iodo-5-trifluoromethyl-1H-indole
Molecular Structure:
Molecular Structure of 440363-05-3 (3-Iodo-5-trifluoromethyl-1H-indole)
Formula: C9H5F3IN
Molecular Weight: 311.045
Synonyms: 1H-Indole, 3-iodo-5-(trifluoromethyl)-
Density: 1.975g/cm3
Boiling Point: 339.8 °C at 760 mmHg
Flash Point: 159.3 °C
PSA: 15.79000
LogP: 3.79130
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Specification

The 3-Iodo-5-trifluoromethyl-1H-indole with cas registry number of 440363-05-3, has the systematic name of 3-iodo-5-(trifluoromethyl)-1H-indole.

Physical properties about this chemical are: (1)ACD/LogP: 3.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.75; (4)ACD/LogD (pH 7.4): 3.75; (5)ACD/BCF (pH 5.5): 413.87; (6)ACD/BCF (pH 7.4): 413.87; (7)ACD/KOC (pH 5.5): 2598.69; (8)ACD/KOC (pH 7.4): 2598.69; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 4.93 Å2; (13)Index of Refraction: 1.635; (14)Molar Refractivity: 56.41 cm3; (15)Molar Volume: 157.4 cm3; (16)Polarizability: 22.36×10-24cm3; (17)Surface Tension: 43.1 dyne/cm; (18)Enthalpy of Vaporization: 56.02 kJ/mol; (19)Vapour Pressure: 0.000176 mmHg at 25°C.

You can still convert the following datas into molecular structure: 
(1)SMILES: FC(F)(F)c1cc2c(cc1)ncc2I;
(2)InChI: InChI=1/C9H5F3IN/c10-9(11,12)5-1-2-8-6(3-5)7(13)4-14-8/h1-4,14H;
(3)InChIKey: PIINGUJOTQZZNZ-UHFFFAOYAJ;
(4)Std. InChI: InChI=1S/C9H5F3IN/c10-9(11,12)5-1-2-8-6(3-5)7(13)4-14-8/h1-4,14H;
(5)Std. InChIKey: PIINGUJOTQZZNZ-UHFFFAOYSA-N