2-IODOPHENYL ISOTHIOCYANATE

The Benzene,1-iodo-2-isothiocyanato- is an organic compound with the formula C₇H₄INS. The IUPAC name of this chemical is 1-iodo-2-isothiocyanatobenzene. With the CAS registry number 98041-44-2, it is also named as 2-Iodophenyl isothiocyanate. Besides, it should be stored in a closed cool and dry place.

Physical properties about Benzene,1-iodo-2-isothiocyanato- are: (1)ACD/LogP: 4.22; (2)ACD/LogD (pH 5.5): 4.22; (3)ACD/LogD (pH 7.4): 4.22; (4)ACD/BCF (pH 5.5): 944.12; (5)ACD/BCF (pH 7.4): 944.12; (6)ACD/KOC (pH 5.5): 4689.48; (7)ACD/KOC (pH 7.4): 4689.48; (8)#H bond acceptors: 1; (9)#Freely Rotating Bonds: 1; (10)Polar Surface Area: 44.45 Å²; (11)Index of Refraction: 1.672; (12)Molar Refractivity: 55.28 cm³; (13)Molar Volume: 147.5 cm³; (14)Polarizability: 21.91×10^-24cm³; (15)Surface Tension: 44.5 dyne/cm; (16)Density: 1.76 g/cm³; (17)Flash Point: 137.8 °C; (18)Enthalpy of Vaporization: 52.28 kJ/mol; (19)Boiling Point: 304.2 °C at 760 mmHg; (20)Vapour Pressure: 0.0016 mmHg at 25°C.

Uses of Benzene,1-iodo-2-isothiocyanato-: it can be used to produce C₁₅H₁₅IN₆S₂ at ambient temperature. This reaction is a kind of Bromination. It will need solvent dimethylformamide with reaction time of 30 min. The yield is about 92%.

When you are using this chemical, please be cautious about it as the following:
It can cause burns. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).

You can still convert the following datas into molecular structure:
(1)SMILES: Ic1ccccc1/N=C=S
(2)InChI: InChI=1/C7H4INS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
(3)InChIKey: ODOTYLQYSDVPMA-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C7H4INS/c8-6-3-1-2-4-7(6)9-5-10/h1-4H
(5)Std. InChIKey: ODOTYLQYSDVPMA-UHFFFAOYSA-N