59012-23-6

The CAS registry number of Propane-1,1,1,2,2,3,3-d₇,3-iodo- (9CI) is 59012-23-6. This chemical is also named as 1-Iodopropane-d₇. In addition, its molecular formula is C₃D₇I and molecular weight is 177.04. Its systematic name is called 1-Iodo(2H₇)propane.

Physical properties about Propane-1,1,1,2,2,3,3-d₇,3-iodo- (9CI) are: (1)ACD/LogP: 2.63; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.628; (4)ACD/LogD (pH 7.4): 2.628; (5)ACD/BCF (pH 5.5): 58.543; (6)ACD/BCF (pH 7.4): 58.543; (7)ACD/KOC (pH 5.5): 640.87; (8)ACD/KOC (pH 7.4): 640.87; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Index of Refraction: 1.509; (13)Molar Refractivity: 28.917 cm³; (14)Molar Volume: 96.882 cm³; (15)Surface Tension: 29.347 dyne/cm; (16)Density: 1.827 g/cm³; (17)Flash Point: 44.444 °C; (18)Enthalpy of Vaporization: 32.08 kJ/mol; (19)Boiling Point: 102.919 °C at 760 mmHg; (20)Vapour Pressure: 38.154 mmHg at 25°C.

Uses of Propane-1,1,1,2,2,3,3-d₇,3-iodo- (9CI): it can be used to produce (1-2H2,2-2H2,3-2H3)propyltriphenylphosphonium iodide by heating. It will need reagent K₂CO₃ and solvent acetonitrile with reaction time of 48 hours. The yield is about 49 %.

When you are using this chemical, please be cautious about it as the following:
This chemical may cause damage to health. It is flammable. It is harmful by inhalation and irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. Whenever you will contact it, please wear suitable protective clothing and gloves. What's more, you must avoid contacting it with skin and eyes. Finally, you must keep it away from sources of ignition - No smoking.

You can still convert the following datas into molecular structure:
(1)SMILES: [2H]C([2H])([2H])C([2H])([2H])C([2H])([2H])I
(2)InChI: InChI=1/C3H7I/c1-2-3-4/h2-3H2,1H3/i1D3,2D2,3D2
(3)InChIKey: PVWOIHVRPOBWPI-NCKGIQLSEN