3-IODOPHENYL ISOTHIOCYANATE

The Benzene,1-iodo-3-isothiocyanato-, with the CAS registry number 3125-73-3, has the systematic name of 1-iodo-3-isothiocyanatobenzene. It belongs to the following product categorues: Organic Building Blocks; Sulfur Compounds; Thiocyanates/Isothiocyanates. And the molecular formula of the chemical is C₇H₄INS.

The characteristics of Benzene,1-iodo-3-isothiocyanato- are as followings: (1)ACD/LogP: 4.39; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.39; (4)ACD/LogD (pH 7.4): 4.39; (5)ACD/BCF (pH 5.5): 1280.17; (6)ACD/BCF (pH 7.4): 1280.17; (7)ACD/KOC (pH 5.5): 5831.5; (8)ACD/KOC (pH 7.4): 5831.5; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 44.45 Å²; (13)Index of Refraction: 1.672; (14)Molar Refractivity: 55.28 cm³; (15)Molar Volume: 147.5 cm³; (16)Polarizability: 21.91×10^-24cm³; (17)Surface Tension: 44.5 dyne/cm; (18)Density: 1.76 g/cm³; (19)Flash Point: 146.2 °C; (20)Enthalpy of Vaporization: 53.73 kJ/mol; (21)Boiling Point: 318.1 °C at 760 mmHg; (22)Vapour Pressure: 0.000689 mmHg at 25°C. 

Uses of Benzene,1-iodo-3-isothiocyanato-: It can react with 2-acetylpyridine thiocarbonohydrazone to produce C₁₅H₁₅IN₆S₂. This reaction will need menstruum dimethylformamide. The reaction time is 0.5 hours with ambient temperature, and the yield is about 96%.      

You should be cautious while dealing with this chemical. It irritates to eyes, and it is also harmful if swallowed. What's more, it may also cause sensitization by skin contact. Therefore, you had better take the following instructions: Wear suitable protective clothing and gloves, 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: Ic1cc(/N=C=S)ccc1
(2)InChI: InChI=1/C7H4INS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H
(3)InChIKey: LKCSXVAACHUTGC-UHFFFAOYAU