1,1,1,2,2,3,3,4,4-nonafluoro-4-iodobutane (423-39-2)

The Perfluorobutyl iodide, with the CAS registry number 423-39-2 and EINECS registry number 207-025-8, has the systematic name of 1,1,1,2,2,3,3,4,4-nonafluoro-4-iodobutane. It is a kind of clear colourless liquid with pungent odour, and should be stored at 0-6°C. The chemical belongs to the following product categories: Organic Fluorides; Fluorous Chemistry; Fluorous Compounds; Synthetic Organic Chemistry. And the molecular formula of the chemical is C₄F₉I.

The characteristics of this chemical are as followings: (1)ACD/LogP: 5.58; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.58; (4)ACD/LogD (pH 7.4): 5.58; (5)ACD/BCF (pH 5.5): 10321.32; (6)ACD/BCF (pH 7.4): 10321.32; (7)ACD/KOC (pH 5.5): 25978.91; (8)ACD/KOC (pH 7.4): 25978.91; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.348; (14)Molar Refractivity: 34.88 cm³; (15)Molar Volume: 162.6 cm³; (16)Polarizability: 13.83×10^-24cm³; (17)Surface Tension: 17.2 dyne/cm; (18)Density: 2.127 g/cm³; (19)Flash Point: 18.7 °C; (20)Enthalpy of Vaporization: 29.64 kJ/mol; (21)Boiling Point: 67.4 °C at 760 mmHg; (22)Vapour Pressure: 158 mmHg at 25°C.

Uses of Perfluorobutyl iodide: It can react with pyrrole-2-carbaldehyde to produce 5-Nonafluorobutyl-2-formylpyrrole. This reaction will need reagent 35% H₂O₂ and FeSO₄^.7H₂O , and the menstruum dimethylsulfoxide. The reaction time is 30 minutes with Ambient temperature, and the yield is about 55%.   

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 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)C(F)(F)I)C(F)(F)F
(2)InChI: InChI=1/C4F9I/c5-1(6,3(9,10)11)2(7,8)4(12,13)14
(3)InChIKey: PGRFXXCKHGIFSV-UHFFFAOYAV