Phenol,2,2'-sulfinylbis[4,6-dichloro- supplier

Name
BITHIONOL SULFOXIDE
EINECS 212-679-2
CAS No. 844-26-8
Article Data4
CAS DataBase
Density 1.86 g/cm³
Solubility Soluble in acetone and DMF
Melting Point 220 °C(Solv: methanol (67-56-1))
Formula C₁₂H₆Cl₄O₃S
Boiling Point 532.7 °C at 760 mmHg
Molecular Weight 372.056
Flash Point 276 °C
Transport Information
Appearance Off white to tinch pink crystalline powder
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 3,5,3',5'-Tetrachloro-2,2'-dihydroxydiphenylsulfoxide;Bis(3,5-dichloro-2-hydroxyphenyl) sulfoxide;Bithionol sulfoxide;Bitin S;Disto-5-Cogla;Distobitin;Levacid;NSC 523910;Sulphene;Bithionoloxide;Bis(2-hydroxy-3,5-dichlorophenyl) sulfoxide;2,2'-Sulfinylbis[4,6-dichlorophenol];2,2'-Dihydroxy-3,3',5,5'-tetrachlorodiphenylsulfoxide;
PSA 76.74000
LogP 5.74380

Synthetic route

: 120-83-2
2,4-dichlorophenol

: 844-26-8
bithionol sulfoxide

Conditions

Conditions	Yield
With aluminum (III) chloride; thionyl chloride In dichloromethane at 0 - 22℃; for 8h; Inert atmosphere;	71%
With aluminium trichloride; thionyl chloride; 1,2-dichloro-ethane
With aluminum (III) chloride; thionyl chloride In dichloromethane at 22℃; for 8h;

: 97-18-7
bithionol

: 844-26-8
bithionol sulfoxide

Conditions

Conditions	Yield
With dihydrogen peroxide; acetic acid at 60℃;
Multi-step reaction with 3 steps 1: acetic acid 2: aqueous H2O2; acetic acid 3: aq.-ethanolic NaOH View Scheme

: 861011-20-3
bis-(2-acetoxy-3,5-dichloro-phenyl)-sulfoxide

: 844-26-8
bithionol sulfoxide

Conditions

Conditions	Yield
With sodium hydroxide

: 57548-01-3
bis-(2-acetoxy-3,5-dichloro-phenyl)-sulfide

: 844-26-8
bithionol sulfoxide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: aqueous H2O2; acetic acid 2: aq.-ethanolic NaOH View Scheme

: 844-26-8
bithionol sulfoxide

: 4568-36-9
4,6,4',6'-tetrachloro-2,2'-sulfonyl-di-phenol

Conditions

Conditions	Yield
With dihydrogen peroxide; acetic acid

: 844-26-8
bithionol sulfoxide

: 861011-20-3
bis-(2-acetoxy-3,5-dichloro-phenyl)-sulfoxide

: 844-26-8
bithionol sulfoxide

: bis-(2-acetoxy-3,5-dichloro-phenyl)-sulfone

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: glacial acetic acid; aqueous H2O2 View Scheme

: 844-26-8
bithionol sulfoxide

: 97-18-7
bithionol

Conditions

Conditions	Yield
With acetic acid; zinc at 100℃; for 4h;
With acetic acid; zinc at 100℃; for 4h; Inert atmosphere;

: 844-26-8
bithionol sulfoxide

: C26H32Cl4N2O6S

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: acetic acid; zinc / 4 h / 100 °C / Inert atmosphere 2: potassium carbonate / N,N-dimethyl-formamide / 60 °C View Scheme

: 844-26-8
bithionol sulfoxide

: C16H16Cl4N2O2S

Conditions

Conditions	Yield
Multi-step reaction with 3 steps 1: acetic acid; zinc / 4 h / 100 °C / Inert atmosphere 2: potassium carbonate / N,N-dimethyl-formamide / 60 °C 3: trifluoroacetic acid / dichloromethane / 18 h / 20 °C View Scheme

Phenol,2,2'-sulfinylbis[4,6-dichloro- Specification

The Phenol,2,2'-sulfinylbis[4,6-dichloro-, with the CAS registry number 844-26-8, is also known as Bis(2-hydroxy-3,5-dichlorophenyl) sulfoxide. This chemical's molecular formula is C₁₂H₆Cl₄O₃S and molecular weight is 372.05. What's more, its systematic name is 2,2'-Sulfinylbis(4,6-dichlorophenol) and its EINECS number is 212-679-2. Besides, its classification code is Mutation data.

Physical properties of Phenol,2,2'-sulfinylbis[4,6-dichloro- are: (1)ACD/LogP: 3.61; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.61; (4)ACD/LogD (pH 7.4): -0.31; (5)ACD/BCF (pH 5.5): 32.21; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 216.15; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 3; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 54.74 Å²; (13)Index of Refraction: 1.769; (14)Molar Refractivity: 82.7 cm³; (15)Molar Volume: 199 cm³; (16)Polarizability: 32.78×10^-24cm³; (17)Surface Tension: 99.9 dyne/cm; (18)Density: 1.86 g/cm³; (19)Flash Point: 276 °C; (20)Enthalpy of Vaporization: 83.89 kJ/mol; (21)Boiling Point: 532.7 °C at 760 mmHg; (22)Vapour Pressure: 5.79E-12 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=C(C=C(C(=C1Cl)O)S(=O)C2=CC(=CC(=C2O)Cl)Cl)Cl
(2)InChI: InChI=1S/C12H6Cl4O3S/c13-5-1-7(15)11(17)9(3-5)20(19)10-4-6(14)2-8(16)12(10)18/h1-4,17-18H
(3)InChIKey: RPAJWWXZIQJVJF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intravenous	56 mg/kg (56 mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01721.

Product Name

BITHIONOL SULFOXIDE

Synthetic route

Phenol,2,2'-sulfinylbis[4,6-dichloro- Specification

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