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Octane,1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodo- (2043-57-4)

Identification
Name:Octane,1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-8-iodo-
Synonyms:1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane;1-(2-Iodoethyl)tridecafluorohexane;1-Iodo-1H,1H,2H,2H-perfluorooctane;1-Iodo-1H,1H,2H,2H-tridecafluorooctane;1-Iodo-3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctane;1H,1H,2H,2H-Perfluorooctyl iodide;1H,1H,2H,2H-Tridecafluorooctyl iodide;2-(Perfluorohexyl)ethyl iodide;2-Perfluorohexyl-1-iodoethane;3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluorooctyliodide;Perfluorohexylethyl iodide;
CAS:2043-57-4
EINECS: 218-056-1
Molecular Formula: C8H4F13I
Molecular Weight: 474
InChI: InChI=1/C8H4F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2
Molecular Structure: (C8H4F13I) 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane;1-(2-Iodoethyl)tridecafluorohexane;1-Iodo-1H,1H...
Properties
Flash Point: 80.6°C
Density:1.934
Stability:May discolor on exposure to light.
Refractive index:1.359-1.361
Water Solubility:insoluble
Solubility:insoluble
Appearance:Gold liquid.
Specification:

The 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane, with the CAS registry number 2043-57-4 and EINECS registry number 218-056-1, is also called 1H,1H,2H,2H-Perfluorooctyl iodide. It is a kind of light sensitive clear liquid. And the molecular formula of the chemical is C8H4F13I.

The characteristics of 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane are as followings: (1)ACD/LogP: 6.51; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.51; (4)ACD/LogD (pH 7.4): 6.51; (5)ACD/BCF (pH 5.5): 51769.41; (6)ACD/BCF (pH 7.4): 51769.41; (7)ACD/KOC (pH 5.5): 82397.77; (8)ACD/KOC (pH 7.4): 82397.77; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.35; (14)Molar Refractivity: 54 cm3; (15)Molar Volume: 250.5 cm3; (16)Polarizability: 21.4×10-24cm3; (17)Surface Tension: 18.3 dyne/cm; (18)Density: 1.892 g/cm3; (19)Flash Point: 80.6 °C; (20)Enthalpy of Vaporization: 39.84 kJ/mol; (21)Boiling Point: 179.2 °C at 760 mmHg; (22)Vapour Pressure: 1.29 mmHg at 25°C. 

Preparation of 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane: This chemical can be prepared by ethene and 6H-tridecafluoro-6-iodo-hexane. The reaction will need reagent benzoyl peroxide. The reaction time is 3 hours with temperature of 98-102°C, and the yield is about 84.5%. 

Uses of 1,1,1,2,2,3,3,4,4,5,5,6,6-Tridecafluoro-8-iodooctane: It can be used to produce 1H,1H,2H-tridecafluoro-oct-1-ene. This reaction will need reagent KOH, and the menstruum ethanol. The reaction time is 3 hours with temperature heating, and the yield is about 81%.   

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable protective clothing, gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: FC(F)(C(F)(F)CCI)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
(2)InChI: InChI=1/C8H4F13I/c9-3(10,1-2-22)4(11,12)5(13,14)6(15,16)7(17,18)8(19,20)21/h1-2H2
(3)InChIKey: NVVZEKTVIXIUKW-UHFFFAOYAG

Flash Point: 80.6°C
Storage Temperature: Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Sensitive: Light Sensitive
Safety Data
Hazard Symbols Xi:Irritant
 

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