The Benzene,1-iodo-4-propyl-, with the CAS registry number 126261-84-5, has the systematic name of 1-iodo-4-propylbenzene. It is a kind of air sensitive chemical, and the molecular formula of the chemical is C9H11I. What's more, while dealing with this chemical, you should avoid contacting with skin and eyes.
The characteristics of Benzene,1-iodo-4-propyl- are as followings: (1)ACD/LogP: 4.77; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.77; (4)ACD/LogD (pH 7.4): 4.77; (5)ACD/BCF (pH 5.5): 2496.37; (6)ACD/BCF (pH 7.4): 2496.37; (7)ACD/KOC (pH 5.5): 9405.68; (8)ACD/KOC (pH 7.4): 9405.68; (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: 1.577; (14)Molar Refractivity: 53.34 cm3; (15)Molar Volume: 160.8 cm3; (16)Polarizability: 21.14×10-24cm3; (17)Surface Tension: 37.9 dyne/cm; (18)Density: 1.53 g/cm3; (19)Flash Point: 99.1 °C; (20)Enthalpy of Vaporization: 44.7 kJ/mol; (21)Boiling Point: 229.4 °C at 760 mmHg; (22)Vapour Pressure: 0.105 mmHg at 25°C.
Uses of Benzene,1-iodo-4-propyl-: It can react with 3,4,5-trimethoxyethynylbenzene to produce 1-(4-propylphenyl)-2-(3,4,5-trimethoxyphenyl)ethyne. This reaction will need reagent Pd(Ph3P)4 and n-PrNH2. The reaction time is 10 hours with heating, and the yield is about 74%.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Ic1ccc(cc1)CCC
(2)InChI: InChI=1/C9H11I/c1-2-3-8-4-6-9(10)7-5-8/h4-7H,2-3H2,1H3
(3)InChIKey: ZRWCHMFGMKNWEC-UHFFFAOYAM
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