1-IODO-4-ISOPROPYLBENZENE

The Benzene,1-iodo-4-(1-methylethyl)-, with the CAS registry number 17356-09-1 and EINECS registry number 241-384-1, has the systematic name of 1-iodo-4-(propan-2-yl)benzene. It is a kind of light sensitive chemical, and belongs to the product categories of Iodine Compounds. And the molecular formula of the chemical is C₉H₁₁I.

The characteristics of Benzene,1-iodo-4-(1-methylethyl)- are as followings: (1)ACD/LogP: 4.59; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.59; (4)ACD/LogD (pH 7.4): 4.59; (5)ACD/BCF (pH 5.5): 1809.27; (6)ACD/BCF (pH 7.4): 1809.27; (7)ACD/KOC (pH 5.5): 7469.95; (8)ACD/KOC (pH 7.4): 7469.95; (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: 1.574; (14)Molar Refractivity: 53.34 cm³; (15)Molar Volume: 161.5 cm³; (16)Polarizability: 21.14×10^-24cm³; (17)Surface Tension: 36.7 dyne/cm; (18)Density: 1.523 g/cm³; (19)Flash Point: 98.1 °C; (20)Enthalpy of Vaporization: 44.53 kJ/mol; (21)Boiling Point: 227.6 °C at 760 mmHg; (22)Vapour Pressure: 0.116 mmHg at 25°C. 
 
Uses of Benzene,1-iodo-4-(1-methylethyl)-: It can react with ethynylbenzene to produce Phenyl-p-isopropylphenyl-acetylen. This reaction will need reagent diethylamine, triphenylphosphine, palladium chloride and cuprous iodide. The reaction time is 8 hours with temperature of 54-55°C, and the yield is about 80%.

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 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: Ic1ccc(cc1)C(C)C
(2)InChI: InChI=1/C9H11I/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,1-2H3
(3)InChIKey: PQJOSEVTIKYWLH-UHFFFAOYAN