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4430-23-3

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Basic Information
CAS No.: 4430-23-3
Name: 3H-2,1-benzoxathiole 1,1-dioxide
Article Data: 6
Molecular Structure:
Molecular Structure of 4430-23-3 (3H-2,1-benzoxathiole 1,1-dioxide)
Formula: C7H6O3S
Molecular Weight: 170.189
Synonyms: Sulfonephthalein(3CI);Benzenesulfonic acid, 2-(hydroxymethyl)-, g-sultone;NSC 50795;o-Tolyl sultone;
EINECS: 224-620-8
Density: 1.465 g/cm3
Boiling Point: 310.7 °C at 760 mmHg
Flash Point: 141.7 °C
PSA: 51.75000
LogP: 1.98630
Related products
Synthetic route
444-31-5

2-methylbenzene-1-sulfonyl fluoride

4430-23-3

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

Conditions
ConditionsYield
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
ConditionsYield
With hydrogenchloride; diethyl ether; zinc
chlorotolylsultone

chlorotolylsultone

4430-23-3

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

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
Downstream Products
95-48-7
65-85-0
3340-21-4
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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