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| CAS No.: | 825-44-5 |
|---|---|
| Name: | THIANAPHTHENE-1,1-DIOXIDE |
| Article Data: | 39 |
| Molecular Structure: | |
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|
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| Formula: | C8H6O2S |
| Molecular Weight: | 166.2 |
| Synonyms: | Benzo[b]thiopheneS,S-dioxide;Benzothiophene 1,1-dioxide;Benzothiophene sulfone;NSC 82162;Thianaphthene 1,1-dioxide;Thionaphthene 1,1-dioxide; |
| EINECS: | 212-544-8 |
| Density: | 1.403 g/cm3 |
| Melting Point: | 138-142 °C |
| Boiling Point: | 371.1 °C at 760 mmHg |
| Flash Point: | 244 °C |
| Appearance: | White to cream colored powder |
| Safety: | 24/25 |
| PSA: | 42.52000 |
| LogP: | 2.52540 |
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| Conditions | Yield |
|---|---|
| With dibenzo-18-crown-6; dihydrogen peroxide In ethanol at 45℃; for 18h; | 100% |
| With tert.-butylhydroperoxide; [Mo2(O)4{[2,2'-(1,3-phenylene)bis(4,5-dihydrooxazole-4,2-diyl)]dimethanol}(acac)2] In 1,2-dichloro-ethane for 1h; Reflux; | 100% |
| With [(C18H37)2(CH3)2N]3[SiO4H(WO5)3]; dihydrogen peroxide In ethyl acetate at 69.84℃; for 2h; | 100% |
- 825-44-5
benzothiophene-1,1-dioxide
| Conditions | Yield |
|---|---|
| With methanesulfonyl chloride; triethylamine In dichloromethane at 10 - 20℃; for 5h; | 85% |
- 95-15-8
Benzo[b]thiophene
A
- 825-44-5
benzothiophene-1,1-dioxide
B
- 51500-42-6
(+/-)-benzo[b]thiophene 1-oxide
| Conditions | Yield |
|---|---|
| With tert.-butylhydroperoxide; [Mo2(O)4{[2,2'-(1,3-phenylene)bis(4,5-dihydrooxazole-4,2-diyl)]dimethanol}(acac)2] In 1,2-dichloro-ethane for 0.5h; Reflux; | A 20% B 75% |
| With α-manganese oxide In octane at 25℃; Catalytic behavior; Reagent/catalyst; Green chemistry; | |
| With [V2(O)4(H2O)4BOX]; dihydrogen peroxide In ethanol for 1h; Catalytic behavior; Reflux; chemoselective reaction; | A 80%Chromat. B 20%Chromat. |
- 95-15-8
Benzo[b]thiophene
A
- 825-44-5
benzothiophene-1,1-dioxide
B
- 121823-04-9
benzo[b]naphtho[2,1-d]thiophene 11-oxide
C
- 239-35-0
11-thiabenzo[a]fluorene
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 0 - 20℃; | A 60% B 0.026 g C 0.018 g D 0.045 g E 0.015 g |
- 825-44-5
benzothiophene-1,1-dioxide
| Conditions | Yield |
|---|---|
| at 184℃; | |
| With 1,2-dichloro-benzene |
- 825-44-5
benzothiophene-1,1-dioxide
| Conditions | Yield |
|---|---|
| With acetic acid; zinc |
- 7722-84-1
dihydrogen peroxide
- 64-19-7
acetic acid
- 95-15-8
Benzo[b]thiophene
A
- 825-44-5
benzothiophene-1,1-dioxide
B
- 20841-53-6
Benzonaphthto<1,2-d>thiophene 7,7-dioxide
| Conditions | Yield |
|---|---|
| With 3-chloro-benzenecarboperoxoic acid In tetrahydrofuran |
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Specification
The Benzo[b]thiophene,1,1-dioxide, with the CAS registry number 825-44-5, is also known as Thianaphthene 1,1-dioxide. Its EINECS registry number is 212-544-8. This chemical's molecular formula is C8H6O2S and molecular weight is 166.19704. Its IUPAC name is called 1-benzothiophene 1,1-dioxide. The product should be sealed and stored in cool and dry place. When you are using this chemical, please be cautious about it. You must avoid contacting it with skin and eyes. This chemical is white to cream colored powder.
Physical properties of Benzo[b]thiophene,1,1-dioxide: (1)ACD/LogP: 1.54; (2)ACD/LogD (pH 5.5): 1.53; (3)ACD/LogD (pH 7.4): 1.53; (4)ACD/BCF (pH 5.5): 8.63; (5)ACD/BCF (pH 7.4): 8.63; (6)ACD/KOC (pH 5.5): 162.84; (7)ACD/KOC (pH 7.4): 162.84; (8)#H bond acceptors: 2; (9)Index of Refraction: 1.64; (10)Molar Refractivity: 42.69 cm3; (11)Molar Volume: 118.3 cm3; (12)Surface Tension: 51.6 dyne/cm; (13)Density: 1.403 g/cm3; (14)Flash Point: 244 °C; (15)Enthalpy of Vaporization: 59.38 kJ/mol; (16)Boiling Point: 371.1 °C at 760 mmHg; (17)Vapour Pressure: 2.25E-05 mmHg at 25°C.
Preparation: this chemical can be prepared by benzo[b]thiophene. This reaction will need reagent aq. H2O2, [(n-Bu3Sn)2MoO4]*nH2O and solvent 1,2-dichloro-ethane. The reaction time is 1 hour with reaction temperature of 35 °C. The yield is about 57%.
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Uses of Benzo[b]thiophene,1,1-dioxide: it can be used to produce trans-3-azido-2-iodo-2,3-dihydrobenzo[b]thiophene 1,1-dioxide. This reaction will need reagent iodine azide and solvent acetonitrile.
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You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C1=CC=C2C(=C1)C=CS2(=O)=O
(2)InChI: InChI=1S/C8H6O2S/c9-11(10)6-5-7-3-1-2-4-8(7)11/h1-6H
(3)InChIKey: FRJNKYGTHPUSJR-UHFFFAOYSA-N