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3486-08-6

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Basic Information
CAS No.: 3486-08-6
Name: PERFLUOROISOHEPTYL IODIDE
Article Data: 3
Molecular Structure:
Molecular Structure of 3486-08-6 (PERFLUOROISOHEPTYL IODIDE)
Formula: C7F15I
Molecular Weight: 495.958
Synonyms: Hexane,dodecafluoro-1-iodo-5-(trifluoromethyl)- (7CI,8CI);1-Iodo-5-(trifluoromethyl)perfluorohexane;1-Iodo-perfluoro-5-methylhexane;Pentadecafluoro-1-iodo-5-methylhexane;
EINECS: 222-475-5
Density: 2.024 g/cm3
Boiling Point: 141.3 °C at 760 mmHg
Flash Point: 57.9 °C
Hazard Symbols: IrritantXi
Risk Codes: 36/37/38
Safety: 26-36/37/39
PSA: 0.00000
LogP: 5.75300
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Specification

The Hexane, 1, 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6-dodecafluoro-6-iodo-2-(trifluoromethyl)-, with the CAS registry number of 3486-08-6, is also known as Perfluoroisoheptyl iodide and 1-Iodoperfluoro(5-methylhexane). Its EINECS registry number is 222-475-5. This chemical's molecular formula is C7F15I and molecular weight is 495.96. What's more, its IUPAC name is 1, 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6-Dodecafluoro-6-iodo-2-(trifluoromethyl)hexane.

Physical properties about Hexane, 1, 1, 1, 2, 3, 3, 4, 4, 5, 5, 6, 6-dodecafluoro-6-iodo-2-(trifluoromethyl)- are: (1)ACD/LogP: 8.00; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 8; (4)ACD/LogD (pH 7.4): 8; (5)ACD/BCF (pH 5.5): 708577.88; (6)ACD/BCF (pH 7.4): 708577.88; (7)ACD/KOC (pH 5.5): 536139.25; (8)ACD/KOC (pH 7.4): 536139.25; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 0 Å2; (13)Index of Refraction: 1.327; (14)Molar Refractivity: 49.66 cm3; (15)Molar Volume: 244.9 cm3; (16)Polarizability: 19.68×10-24 cm3; (17)Surface Tension: 16.3 dyne/cm; (18)Density: 2.024 g/cm3; (19)Flash Point: 57.9 °C; (20)Enthalpy of Vaporization: 36.28 kJ/mol; (21)Boiling Point: 141.3 °C at 760 mmHg; (22)Vapour Pressure: 7.38 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce 2-(4, 4, 5, 5, 6, 6, 7, 7, 8, 9, 9, 9-Dodecafluoro-8-trifluoromethyl-nonyl)-phenol at heating. This reaction needs reagents (Ph3P)4Pd and LiAlH4. Meanwhile, it needs solvents Hexane and Diethyl ether. This reaction needs two steps, the reaction conditions are 1.)36 hours, 25 °C; 2.)2 hours, 25 °C. The yield is about 75.6 %.

When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. In addition, this chemical may cause inflammation to the skin or other mucous membranes. During using it, wear suitable protective clothing, gloves and eye/face protection. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1) SMILES: FC(F)(C(F)(F)C(F)(F)I)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
(2) InChI: InChI=1/C7F15I/c8-1(5(15,16)17,6(18,19)20)2(9,10)3(11,12)4(13,14)7(21,22)23
(3) InChIKey: OUFXTVSYOAPUKM-UHFFFAOYAQ