Iodophenol Blue (4430-24-4)

The CAS register number of Iodophenol Blue is 4430-24-4. It also can be called as 4,4'-(3H-2,1-Benzoxathiol-3-ylidene)bis[2,6-diiodophenol] S,S-dioxide and the IUPAC name about this chemical is 4-[3-(4-hydroxy-3,5-diiodophenyl)-1,1-dioxo-2,1λ⁶-benzoxathiol-3-yl]-2,6-diiodophenol. The molecular formula about this chemical is C₁₉H₁₀I₄O₅S and the molecular weight is 857.96. It belongs to the following product categories, such as Analytical Chemistry; Indicator (pH); pH Indicators; Stains and Dyes; Stains&Dyes, A to; T-U-V and so on.

Physical properties about Iodophenol Blue are: (1)ACD/LogP: 6.78; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 6.69; (4)ACD/LogD (pH 7.4): 4.81; (5)ACD/BCF (pH 5.5): 67790.77; (6)ACD/BCF (pH 7.4): 893.54; (7)ACD/KOC (pH 5.5): 94175.92; (8)ACD/KOC (pH 7.4): 1241.32; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 70.21Ų; (13)Index of Refraction: 1.829; (14)Molar Refractivity: 144.07 cm³; (15)Molar Volume: 328 cm³; (16)Polarizability: 57.11x10^-24cm³; (17)Surface Tension: 84.3 dyne/cm; (18)Enthalpy of Vaporization: 94.63 kJ/mol; (19)Boiling Point: 615.3 °C at 760 mmHg; (20)Vapour Pressure: 9.89E-16 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
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 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: Ic1cc(cc(I)c1O)C3(OS(=O)(=O)c2ccccc23)c4cc(I)c(O)c(I)c4
(2)InChI: InChI=1/C19H10I4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
(3)InChIKey: RXNYILISXGUYFG-UHFFFAOYAZ
(4)Std. InChI: InChI=1S/C19H10I4O5S/c20-12-5-9(6-13(21)17(12)24)19(10-7-14(22)18(25)15(23)8-10)11-3-1-2-4-16(11)29(26,27)28-19/h1-8,24-25H
(5)Std. InChIKey: RXNYILISXGUYFG-UHFFFAOYSA-N