CAS No.127-63-9,Benzene,1,1'-sulfonylbis- Suppliers

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Basic Information

Molecular Structure:
CAS No.:	127-63-9
Name:	Benzene,1,1'-sulfonylbis-
Article Data:	501
Cas Database

Formula:	C₁₂H₁₀O₂S
Molecular Weight:	218.276
Synonyms:	1,1'-Sulfonylbis[benzene];DPS;Diphenyl sulphone;NSC627706;NSC 6780;Phenyl sulphone;Sulfobenzide;Diphenyl sulfone 98%;Phenyl sulfone(8CI);
EINECS:	204-853-1
Density:	1.227 g/cm³
Melting Point:	123-129 °C(lit.)
Boiling Point:	378.5 °C at 760 mmHg
Flash Point:	226.8 °C
Solubility:	insoluble in hot water
Appearance:	white crystalline powder
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26-36-37/39
Transport Information:	N/A
PSA:	42.52000
LogP:	3.60020

Synthetic route

: 139-66-2
diphenyl sulfide

: 127-63-9
diphenyl sulphone

Conditions

Conditions	Yield
With ruthenium trichloride; sodium periodate In tetrachloromethane; water; acetonitrile for 1h; Ambient temperature;	100%
With dihydrogen peroxide; methyltrioxorhenium(VII) In ethanol for 2h; Ambient temperature;	100%
With dihydrogen peroxide; [(η5-C5Me5)Mo(CO)3Cl] In acetonitrile at 35℃; for 5h;	100%

: diphenyliodonium tetrafluoroborate

: 873-55-2
sodium benzenesulfonate

A: 591-50-4
iodobenzene

B: 127-63-9
diphenyl sulphone

Conditions

Conditions	Yield
In chloroform; water at 20℃; for 64h;	A n/a B 99%
In chloroform; water at 56℃; for 2.5h; Product distribution; other temperatures, other reaction time;	A 99 % Chromat. B 97%

...Expand

: 945-51-7
1,1'-sulfinylbisbenzene

: 127-63-9
diphenyl sulphone

Conditions

Conditions	Yield
With sodium hypochlorite; tetrabutyl-ammonium chloride In water; ethyl acetate Ambient temperature;	98%
With sodium hypochlorite In acetonitrile for 0.0833333h; Ambient temperature;	97%
With 2,2,4,4,6,6-hexachloro-1,3,5-triaza-2,4,6-triphosphorine; dihydrogen peroxide at 25℃; for 0.266667h; Neat (no solvent); chemoselective reaction;	97%

: 591-50-4
iodobenzene

: 873-55-2
sodium benzenesulfonate

: 127-63-9
diphenyl sulphone

Conditions

Conditions	Yield
With caesium carbonate In dimethyl sulfoxide at 110℃; for 24h; Ullmann Condensation; Green chemistry;	98%
With copper(l) iodide; potassium acetate; D-glucosamine hydrochloride In water; dimethyl sulfoxide at 100℃; Sealed tube; Green chemistry;	96%
With copper diacetate; potassium carbonate; N,N`-dimethylethylenediamine In dimethyl sulfoxide at 110℃; for 2h; Reagent/catalyst; Ullmann Condensation;	95%

: C25H22NO2S2(1+)*ClO4(1-)

A: 127-63-9
diphenyl sulphone

B: S,S,S-triphenyloxosulfonium perchlorate

C: 70-55-3
toluene-4-sulfonamide

Conditions

Conditions	Yield
With potassium hydroxide In methanol; water for 1h; Ambient temperature;	A 20% B 77% C 98%

...Expand

: 3049-07-8
pentaphenylbismuth

A: 127-63-9
diphenyl sulphone

B: 71-43-2
benzene

Conditions

Conditions	Yield
With sulfur dioxide	A 95% B 97%

: 3049-07-8
pentaphenylbismuth

A: C6H4(SOO)(Bi(C6H5)O2S)

B: 127-63-9
diphenyl sulphone

C: 71-43-2
benzene

Conditions

Conditions	Yield
With sulfur dioxide In liquid sulphur dioxide 15 min; GLC, volatiles removal (vacuum), washing (benzene), drying; elem. anal.;	A n/a B 95% C 97%

...Expand

: 3049-07-8
pentaphenylbismuth

: 7446-09-5
sulfur dioxide

A: C12H9BiO4S2

B: 127-63-9
diphenyl sulphone

C: 71-43-2
benzene

Conditions

Conditions	Yield
In neat (no solvent) soln. (liquid SO2) lost purple color within 15 min;; evapn. (SO2); identification of C6H6 and SO2(C6H5)2 by liquid chromy.; residue washed with benzene and dried; elem. anal. of unidentified Bi-compound;;	A n/a B 95% C 97%

...Expand

: diphenyliodonium tetrafluoroborate

: 873-55-2
sodium benzenesulfonate

: 127-63-9
diphenyl sulphone

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 90℃; for 24h; Schlenk technique; Inert atmosphere;	96%
With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 50℃; for 4h;	71%

: 66003-76-7
Diphenyliodonium triflate

: 873-55-2
sodium benzenesulfonate

: 127-63-9
diphenyl sulphone

Conditions

Conditions	Yield
In N,N-dimethyl-formamide at 90℃; for 24h; Solvent; Temperature; Schlenk technique; Inert atmosphere;	96%
With PEG-400 at 50℃; for 0.166667h; Microwave irradiation; Sealed tube;	94%
In 1,4-dioxane at 80℃; for 24h;	79%

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Consensus Reports

Reported in EPA TSCA Inventory.

Specification

The Phenyl sulfone is an organic compound with the formula C₁₂H₁₀O₂S. The IUPAC name of this chemical is benzenesulfonylbenzene. With the CAS registry number 127-63-9, it is also named as 1,1'-Sulfonyldibenzene. The product's categories are Biochemistry;Color Former & Related Compounds; Diphenyl Sulfones (for High-Performance Polymer Research); Functional Materials; Reagent for High-Performance Polymer Research; Reagents for Oligosaccharide Synthesis; Sensitizer. Besides, it is a white crystalline powder, which is mainly used as a medicine intermediate and pesticide intermediate.

Physical properties about Phenyl sulfone are: (1)ACD/LogP: 2.40; (2)ACD/LogD (pH 5.5): 2.4; (3)ACD/LogD (pH 7.4): 2.4; (4)ACD/BCF (pH 5.5): 39.26; (5)ACD/BCF (pH 7.4): 39.26; (6)ACD/KOC (pH 5.5): 481.5; (7)ACD/KOC (pH 7.4): 481.5; (8)#H bond acceptors: 2; (9)#Freely Rotating Bonds: 2; (10)Polar Surface Area: 42.52 Å²; (11)Index of Refraction: 1.593; (12)Molar Refractivity: 60.27 cm³; (13)Molar Volume: 177.7 cm³; (14)Polarizability: 23.89×10^-24cm³; (15)Surface Tension: 43.6 dyne/cm; (16)Density: 1.227 g/cm³; (17)Flash Point: 226.8 °C; (18)Enthalpy of Vaporization: 60.18 kJ/mol; (19)Boiling Point: 378.5 °C at 760 mmHg; (20)Vapour Pressure: 1.36E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by diphenylsulfane. This reaction will need reagent (t-BuO)₃Al, t-BuOOH and solvent benzene. The reaction time is 30 min. The yield is about 88%.

Uses of Phenyl sulfone: it can be used to produce 1-methyl-4-phenyl-piperazine at room temperature. It will need reagent n-BuLi and solvent hexane, tetrahydrofuran with reaction time of 30 min. The yield is about 93%.

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: O=S(=O)(c1ccccc1)c2ccccc2
(2)InChI: InChI=1/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
(3)InChIKey: KZTYYGOKRVBIMI-UHFFFAOYAU
(4)Std. InChI: InChI=1S/C12H10O2S/c13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-10H
(5)Std. InChIKey: KZTYYGOKRVBIMI-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	313mg/kg (313mg/kg)		Drugs in Japan Vol. -, Pg. 503, 1995.
mouse	LD50	intravenous	320mg/kg (320mg/kg)		U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01761,
mouse	LD50	oral	375mg/kg (375mg/kg)		Drugs in Japan Vol. -, Pg. 503, 1995.
mouse	LD50	subcutaneous	329mg/kg (329mg/kg)		Drugs in Japan Vol. -, Pg. 503, 1995.
rabbit	LDLo	oral	4700mg/kg (4700mg/kg)	BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD LUNGS, THORAX, OR RESPIRATION: DYSPNEA KIDNEY, URETER, AND BLADDER: OTHER CHANGES IN URINE COMPOSITION	National Technical Information Service. Vol. OTS0555048,
rat	LC	inhalation	> 1700mg/m³/8H (1700mg/m³)		National Technical Information Service. Vol. OTS0533717,
rat	LD50	unreported	> 2gm/kg (2000mg/kg)		Residue Reviews. Vol. 36, Pg. 240, 1971.
rat	LDLo	oral	2250mg/kg (2250mg/kg)	SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE BEHAVIORAL: ATAXIA LUNGS, THORAX, OR RESPIRATION: DYSPNEA	National Technical Information Service. Vol. OTS0533717,