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Bithionol

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Name

Bithionol

EINECS 202-565-0
CAS No. 97-18-7 Density 1.75 g/cm3
PSA 65.76000 LogP 5.86260
Solubility <0.1 g/100 mL at 23 °C Melting Point 188°C
Formula C12H6Cl4O2S Boiling Point 444.7 °C at 760 mmHg
Molecular Weight 356.056 Flash Point 222.8 °C
Transport Information N/A Appearance off-white crystalline powder
Safety 28-36/37-45-36 Risk Codes 28-20/21/22
Molecular Structure Molecular Structure of 97-18-7 (Bithionol) Hazard Symbols VeryT+,HarmfulXn
Synonyms

bis (2-hydroxy-3,5-dichlorophenyl)-sulphide; 2,4-dichloro-6-(3,5-dichloro-2-hydroxyphenyl)sulfanylphenol; 2,2’-thiobis(4,6-dichlorophenol); Bitionol; 2,2-DIMETHYL-7-ETHOXY-6-METHOXY-4-CHROMANONE; Actamer; 2,2’-sulfanediylbis(4,6-dichlorophenol); bis(3,5-dichloro-2-hydroxy phenyl)-sulfide; 2,2'-Thiobis(4,6-dichlorophenol); Bitin; 2,2’-thiobis[4,6-dichlorophenol]; 2,2'-Thio-bis(4,6-dichlorophenol); Bithin; Bidiphen; Bithionolate; Lorothidol; Bithionol sulfide; 查看更多英文别名 收起

Article Data 7

Bithionol Specification

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.

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