3H-2,1-Benzoxathiole,1,1-dioxide supplier

Name
3H-2,1-benzoxathiole 1,1-dioxide
EINECS 224-620-8
CAS No. 4430-23-3
Article Data6
CAS DataBase
Density 1.465 g/cm³
Solubility
Melting Point
Formula C₇H₆O₃S
Boiling Point 310.7 °C at 760 mmHg
Molecular Weight 170.189
Flash Point 141.7 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms Sulfonephthalein(3CI);Benzenesulfonic acid, 2-(hydroxymethyl)-, g-sultone;NSC 50795;o-Tolyl sultone;
PSA 51.75000
LogP 1.98630

Synthetic route

: 444-31-5
2-methylbenzene-1-sulfonyl fluoride

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

Conditions

Conditions	Yield
With sulfuric acid; fluorosulphonic acid; lead dioxide 1) -72 deg C, 6 h; Yield given. Multistep reaction;

by/at 79 degree melting o-sulfobenzoic acid dichloride: by/at 79 degree melting o-sulfobenzoic acid dichloride

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

Conditions

Conditions	Yield
With hydrogenchloride; diethyl ether; zinc

chlorotolylsultone: chlorotolylsultone

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

Conditions

Conditions	Yield
With hydrogenchloride; zinc

sodium salt of/the/ benzaldehyde sulfonic acid-(2): sodium salt of/the/ benzaldehyde sulfonic acid-(2)

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

Conditions

Conditions	Yield
With dimethyl sulfate

: 7647-01-0
hydrogenchloride

: 60-29-7
diethyl ether

: 62574-72-5
3,3-dichloro-3H-benz[c][1,2]oxathiol 1,1-dioxide

zinc: zinc

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

Conditions

Conditions	Yield
ebenso verlaeuft die Reduktion in neutraler Loesung mit Aluminiumamalgam oder die elektrolytische Reduktion;

...Expand

: 447-63-2
2-iodomethyl-benzenesulfonyl fluoride

A: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

B α-hydroxy-toluene-2-sulfonyl fluoride: α-hydroxy-toluene-2-sulfonyl fluoride

Conditions

Conditions	Yield
With ethanol; silver(l) oxide

: 64-17-5
ethanol

: 447-63-2
2-iodomethyl-benzenesulfonyl fluoride

silver oxide: silver oxide

A: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

B α-hydroxy-toluene-sulfonyl fluoride-(2): α-hydroxy-toluene-sulfonyl fluoride-(2)

...Expand

α-iodo-toluene-sulfonyl fluoride-(2): α-iodo-toluene-sulfonyl fluoride-(2)

A: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

B: 2-hydroxymethyl-benzenesulfonyl fluoride

Conditions

Conditions	Yield
With ethanol; silver(l) oxide ein nicht einheitliches Praeparat;

: 143893-31-6
potassium toluenesulfonate

A: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

B α-hydroxy-toluene-2-sulfonyl fluoride: α-hydroxy-toluene-2-sulfonyl fluoride

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 90 percent / FSO3H / 1 h / Ambient temperature 2: 1) PbO2, HSO3F, 2) 20percent aq. H2SO4 / 1) -72 deg C, 6 h View Scheme

: 1008-72-6
sodium 2-formylbenzenesulfonate

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: trichlorophosphate; phosphorus pentachloride / 1 h / 120 °C 2: hydrogenchloride; zinc / diethyl ether; water / 0.5 h / Heating View Scheme

: 25595-59-9
3-chloro benzisoxathiole-1,1-dioxide

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

Conditions

Conditions	Yield
With hydrogenchloride; zinc In diethyl ether; water for 0.5h; Heating;	13.4 g

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 583854-93-7
4-[(E)-2-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)-1-ethenyl]quinoline

: 583854-88-0
2-({4-[(E)-2-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)-1-ethenyl]-1-quinoliniumyl}methyl)-1-benzenesulfonate

Conditions

Conditions	Yield
at 120℃;	99%

: 120-75-2
2-Methylbenzothiazole

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 2-methyl-3-(2-sulfobenzyl)benzothiazolium betaine

Conditions

Conditions	Yield
at 150℃; for 4h; Alkylation;	78%

: 773837-37-9
sodium cyanide

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: sodium 2-(cyanomethyl)benzenesulfonate

Conditions

Conditions	Yield
In ethanol; water for 4.33333h; Reflux;	72%

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 2372-45-4
sodium butanolate

: 2-butoxymethyl-benzenesulfonic acid

Conditions

Conditions	Yield
With butan-1-ol

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 629-25-4
Sodium laurate

: 2-lauroyloxymethyl-benzenesulfonic acid

Conditions

Conditions	Yield
at 135℃;

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 822-16-2
sodium stearate

: 2-stearoyloxymethyl-benzenesulfonic acid

Conditions

Conditions	Yield
With toluene

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 114-70-5
sodium phenylacetate

: 2-(phenylacetoxy-methyl)-benzenesulfonic acid

Conditions

Conditions	Yield
at 135℃;
at 135℃;

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 2372-45-4
sodium butanolate

: 71-36-3
butan-1-ol

: 2-butoxymethyl-benzenesulfonic acid

...Expand

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 2-mercaptomethyl-benzenesulfonic acid

Conditions

Conditions	Yield
With sodium hydrogensulfide at 125℃;

: 5693-54-9
2-(1,3-dioxolan-2-yl)pyridine

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 3340-21-4
2-[1,3]dioxolan-2-yl-1-(2-sulfo-benzyl)-pyridinium betaine

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 170486-98-3
1-(1,3-dioxolan-2-yl)isoquinoline

: 3340-27-0
1-[1,3]dioxolan-2-yl-2-(2-sulfo-benzyl)-isoquinolinium betaine

Conditions

Conditions	Yield
In acetone

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 49669-15-0
2-(2-methyl-(1,3)-dioxolan-2-yl)pyridine

: 3340-19-0
2-(2-methyl-[1,3]dioxolan-2-yl)-1-(2-sulfo-benzyl)-pyridinium betaine

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 65135-15-1
-metacresol

: -metacresol purple

Conditions

Conditions	Yield
With zinc(II) chloride at 105℃; for 15h; sealed tube; Yield given;

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 829-85-6
diphenylphosphane

: 127324-81-6
Diphenyl-(2-kaliumsulfonatobenzyl)-phosphin

Conditions

Conditions	Yield
With potassium tert-butylate 1) THF, 1.5 h, 25 deg C; 2) THF; Yield given. Multistep reaction;

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 71-43-2
benzene

sodium-compound of acetamide: sodium-compound of acetamide

α-acetylamino-toluene-2-sulfonic acid: α-acetylamino-toluene-2-sulfonic acid

...Expand

: 67-56-1
methanol

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

α-methoxy-toluene-2-sulfonic acid: α-methoxy-toluene-2-sulfonic acid

Conditions

Conditions	Yield
at 100℃; Kinetics;

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: sodium hydrogensulfite

: 2-mercaptomethyl-benzenesulfonic acid

Conditions

Conditions	Yield
at 125℃;

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

potassium hydroxide: potassium hydroxide

A: 95-48-7
ortho-cresol

B: 65-85-0
benzoic acid

Conditions

Conditions	Yield
beim Schmelzen;

...Expand

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

alkali carbonate: alkali carbonate

benzyl alcohol-sulfonic acid-(2): benzyl alcohol-sulfonic acid-(2)

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

alkali: alkali

benzyl alcohol-sulfonic acid-(2): benzyl alcohol-sulfonic acid-(2)

: 4430-23-3
3H-benzo[c][1,2]oxathiole-1,1-dioxide

: 205388-75-6
trans-2-[2-(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-pentaoxabenzocyclopentadecyn-16-yl)ethenyl]-3-(2-sulfobenzyl)benzothiazolium betaine

Conditions

Conditions	Yield
Multi-step reaction with 2 steps 1: 78 percent / 4 h / 150 °C 2: 65 percent / pyridine / 5 h / 90 °C View Scheme

3H-2,1-Benzoxathiole,1,1-dioxide Specification

The 3H-2, 1-Benzoxathiole, 1, 1-dioxide, with the CAS registry number of 4430-23-3, is also known as 1, 1-Dioxide-3H-2, 1-benzoxathiole. Its EINECS registry number is 224-620-8. This chemical's molecular formula is C₇H₆O₃S and molecular weight is 170.18574. What's more, its systematic name is called 3H-2, 1-Benzoxathiole 1, 1-dioxide.

Physical properties about 3H-2, 1-Benzoxathiole, 1, 1-dioxide are: (1)ACD/LogP: 0.52; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.52; (4)ACD/LogD (pH 7.4): 0.52; (5)ACD/BCF (pH 5.5): 1.46; (6)ACD/BCF (pH 7.4): 1.46; (7)ACD/KOC (pH 5.5): 45.61; (8)ACD/KOC (pH 7.4): 45.61; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 51.75 Å²; (13)Index of Refraction: 1.602; (14)Molar Refractivity: 39.89 cm³; (15)Molar Volume: 116.1 cm³; (16)Surface Tension: 51.1 dyne/cm; (17)Density: 1.465 g/cm³; (18)Flash Point: 141.7 °C; (19)Enthalpy of Vaporization: 52.95 kJ/mol; (20)Boiling Point: 310.7 °C at 760 mmHg; (21)Vapour Pressure: 0.00108 mmHg at 25 °C.

Uses: it is used to produce other chemicals. For example, it is used to produce 2-Methyl-3-(2-sulfobenzyl)benzothiazolium betaine. The reaction time is 4 hours with reaction temperature of 150 °C. The yield is about 78 %.

You can still convert the following datas into molecular structure:
(1) SMILES: O=S2(=O)OCc1ccccc12
(2) InChI: InChI=1/C7H6O3S/c8-11(9)7-4-2-1-3-6(7)5-10-11/h1-4H,5H2
(3) InChIKey: SDJPPXJZWJEAPT-UHFFFAOYAN

Product Name

3H-2,1-benzoxathiole 1,1-dioxide

Synthetic route

3H-2,1-Benzoxathiole,1,1-dioxide Specification

Related Products

Hot Products