1-TERT-BUTYL-3-IODOBENZENE

The Benzene,1-(1,1-dimethylethyl)-4-iodo-, with CAS registry number 35779-04-5, belongs to the following product categories: (1)Aromatic Hydrocarbons (substituted) & Derivatives; (2)Halides; (3)Phenyls & Phenyl-Het. It has the systematic name of 1-tert-butyl-4-iodobenzene. This chemical is a kind of clear orange to red liquid.

Physical properties of Benzene,1-(1,1-dimethylethyl)-4-iodo-: (1)ACD/LogP: 4.94; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.94; (4)ACD/LogD (pH 7.4): 4.94; (5)ACD/BCF (pH 5.5): 3335.23; (6)ACD/BCF (pH 7.4): 3335.23; (7)ACD/KOC (pH 5.5): 11573.07; (8)ACD/KOC (pH 7.4): 11573.07; (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: 1.559; (14)Molar Refractivity: 57.54 cm³; (15)Molar Volume: 178.1 cm³; (16)Polarizability: 22.81×10^-24cm³; (17)Surface Tension: 34.1 dyne/cm; (18)Density: 1.459 g/cm³; (19)Flash Point: 106 °C; (20)Enthalpy of Vaporization: 46.03 kJ/mol; (21)Boiling Point: 242.7 °C at 760 mmHg; (22)Vapour Pressure: 0.052 mmHg at 25°C.

Preparation: this chemical can be prepared by 4-tert-butyl-aniline. This reaction will  need reagent diazotization.

Uses of Benzene,1-(1,1-dimethylethyl)-4-iodo-: it can be used to produce 4,4'-Di-tert-butyl-biphenyl. This reaction will need reagent copper powder.

When you are using this chemical, please be cautious about it as the following:
The Benzene,1-(1,1-dimethylethyl)-4-iodo- irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1ccc(cc1)C(C)(C)C
(2)InChI: InChI=1/C10H13I/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
(3)InChIKey: WQVIVQDHNKQWTM-UHFFFAOYAV
(4)Std. InChI: InChI=1S/C10H13I/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7H,1-3H3
(5)Std. InChIKey: WQVIVQDHNKQWTM-UHFFFAOYSA-N