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| CAS No.: | 127-63-9 |
|---|---|
| Name: | Diphenyl sulfone |
| Molecular Structure: | |
|
|
|
| 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 |
| PSA: | 42.52000 |
| LogP: | 3.60020 |
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| 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% |
| 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% |
| 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% |
| 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% |
| Conditions | Yield |
|---|---|
| With potassium hydroxide In methanol; water for 1h; Ambient temperature; | A 20% B 77% C 98% |
| Conditions | Yield |
|---|---|
| With sulfur dioxide | A 95% B 97% |
| 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% |
| 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% |
| 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% |
| 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
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%.
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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%.
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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, |