Propane,1-iodo-2,2-dimethyl- (15501-33-4)

The Neopentyl iodide with the cas number 15501-33-4 is also called Propane,1-iodo-2,2-dimethyl-. Both the systematic name and IUPAC name are 1-iodo-2,2-dimethylpropane. Its EINECS registry number is 239-533-0. The molecular formula is C₅H₁₁I. This chemical is colourless to light red liquid.

The properties of the chemical are: (1)ACD/LogP: 3.26; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.26; (4)ACD/LogD (pH 7.4): 3.26; (5)ACD/BCF (pH 5.5): 175.75; (6)ACD/BCF (pH 7.4): 175.75; (7)ACD/KOC (pH 5.5): 1407.7; (8)ACD/KOC (pH 7.4): 1407.7; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.498; (14)Molar Refractivity: 38.14 cm³; (15)Molar Volume: 129.9 cm³; (16)Polarizability: 15.12×10^-24cm³; (17)Surface Tension: 28.4 dyne/cm; (18)Enthalpy of Vaporization: 34.9 kJ/mol; (19)Vapour Pressure: 14.2 mmHg at 25°C.

Preparation: This chemical can be prepared by 2-dimethylamino-ethanesulfonic acid 2,2-dimethyl-propyl ester; hydriodide. This reaction needs solvent dimethylformamide.

Uses: This chemical can react with (R)-1-phenyl-ethylamine to prepare neopentyl-((R)-1-phenyl-ethyl)-amine. This reaction needs reagent Na₂CO₃ and DMPU at temperature of 100 °C. The reaction time is 65 hours. The yield is 32%.

While using this chemical, you should be very cautious. This chemical is flammable. It is not only irritating to skin, but also irritating to eyes and respiratory system. Therefore, you should take the following instructions. Firstly, you should wear suitable protective clothing. Then in case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: ICC(C)(C)C
(2)InChI: InChI=1/C5H11I/c1-5(2,3)4-6/h4H2,1-3H3
(3)InChIKey: CJTZXIJETZZARD-UHFFFAOYAL