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Name	Benzo[b]thiophene,1,1-dioxide	EINECS	212-544-8
CAS No.	825-44-5	Density	1.403 g/cm³
PSA	42.52000	LogP	2.52540
Solubility	N/A	Melting Point	138-142 °C
Formula	C₈H₆O₂S	Boiling Point	371.1 °C at 760 mmHg
Molecular Weight	166.2	Flash Point	244 °C
Transport Information	N/A	Appearance	White to cream colored powder
Safety	24/25	Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	Benzo[b]thiopheneS,S-dioxide;Benzothiophene 1,1-dioxide;Benzothiophene sulfone;NSC 82162;Thianaphthene 1,1-dioxide;Thionaphthene 1,1-dioxide;	Article Data	39

Benzo[b]thiophene,1,1-dioxide Synthetic route

: 95-15-8
Benzo[b]thiophene

: 825-44-5
benzothiophene-1,1-dioxide

Conditions

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%

: C8H8O3S

: 825-44-5
benzothiophene-1,1-dioxide

Conditions

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

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

: rac-(6aS,11S,11aR)-6a,11a-dihydrobenzo[b]naphtho[2,1-d]thiophene 11-oxide

: rac-(6aS,11R,11aR)-6a,11a-dihydrobenzo[b]naphtho[2,1-d]thiophene 11-oxide

Conditions

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

...Expand

(+-)-(3ar,7ac)-3a,4,7,7a-tetrahydro-4c(?),7c(?)-episulfido-benzothiophene-1,1,8-trioxide: (+-)-(3ar,7ac)-3a,4,7,7a-tetrahydro-4c(?),7c(?)-episulfido-benzothiophene-1,1,8-trioxide

: 825-44-5
benzothiophene-1,1-dioxide

Conditions
Conditions Yield
at 184℃;
With 1,2-dichloro-benzene

Conditions	Yield
at 184℃;
With 1,2-dichloro-benzene

: 95-15-8
Benzo[b]thiophene

peroxybenzoic acid <1mol): peroxybenzoic acid <1mol)

monoperoxyphthalic acid (1mol): monoperoxyphthalic acid (1mol)

: 825-44-5
benzothiophene-1,1-dioxide

: 3-iodo-2,3-dihydro-benzo[b]thiophene-1,1-dioxide

: 7732-18-5
water

sodium-amalgam: sodium-amalgam

: 825-44-5
benzothiophene-1,1-dioxide

thionaphthenequinone-S dioxide: thionaphthenequinone-S dioxide

: 825-44-5
benzothiophene-1,1-dioxide

Conditions
Conditions Yield
With acetic acid; zinc

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

: sodium thiosulfate

: 95-15-8
Benzo[b]thiophene

: 825-44-5
benzothiophene-1,1-dioxide

Conditions
Conditions Yield
With 3-chloro-benzenecarboperoxoic acid In tetrahydrofuran

Conditions	Yield
With 3-chloro-benzenecarboperoxoic acid In tetrahydrofuran

Benzo[b]thiophene,1,1-dioxide 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%.

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.

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

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