Bithionol

The Bithionol is an organic compound with the formula C₁₂H₆Cl₄O₂S. The IUPAC name of this chemical is 2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol. With the CAS registry number 97-18-7, it is also named as Bis(2-hydroxy-3,5-dichlorophenyl)sulfide. The product's categories are enoles and Phthiophenoles; Diphenyl Sulfides (for High-Performance Polymer Research); Functional Materials; Reagent for High-Performance Polymer Research. Besides, it is a off-white crystalline powder, which should be stored at temperature of 0 - 6 °C. It is used as anti-microbial agent and preservative of natural rubber latex which has anti-coagulation.

Physical properties about Bithionol are: (1)ACD/LogP: 5.51; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.43; (4)ACD/LogD (pH 7.4): 3.83; (5)ACD/BCF (pH 5.5): 7631.31; (6)ACD/BCF (pH 7.4): 188; (7)ACD/KOC (pH 5.5): 19961.72; (8)ACD/KOC (pH 7.4): 491.77; (9)#H bond acceptors: 2; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 43.76 Å²; (13)Index of Refraction: 1.74; (14)Molar Refractivity: 81.84 cm³; (15)Molar Volume: 202.7 cm³; (16)Polarizability: 32.44×10^-24cm³; (17)Surface Tension: 81.3 dyne/cm; (18)Density: 1.75 g/cm³; (19)Flash Point: 222.8 °C; (20)Enthalpy of Vaporization: 72.97 kJ/mol; (21)Boiling Point: 444.7 °C at 760 mmHg; (22)Vapour Pressure: 1.6E-08 mmHg at 25°C.

Preparation: this chemical can be prepared by Phenol through chlorination and vulcanized. Chemical reaction is as follows:

When you are using this chemical, please be cautious about it as the following:
It is very toxic if swallowed. After contact with skin, wash immediately with plenty of ... (to be specified by the manufacturer). Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing and gloves. 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: Clc2cc(Cl)cc(Sc1cc(Cl)cc(Cl)c1O)c2O
(2)InChI: InChI=1/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
(3)InChIKey: JFIOVJDNOJYLKP-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C12H6Cl4O2S/c13-5-1-7(15)11(17)9(3-5)19-10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
(5)Std. InChIKey: JFIOVJDNOJYLKP-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	100mg/kg (100mg/kg)		National Technical Information Service. Vol. AD277-689,
mouse	LD50	intravenous	18mg/kg (18mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01763,
mouse	LD50	oral	760mg/kg (760mg/kg)		Drugs in Japan Vol. 6, Pg. 612, 1982.
rat	LD50	oral	7mg/kg (7mg/kg)		Compilation of LD50 Values of New Drugs.