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2634-33-5

Basic Information
CAS No.: 2634-33-5
Name: 1,2-Benzisothiazolin-3-one
Molecular Structure:
Molecular Structure of 2634-33-5 (1,2-Benzisothiazolin-3-one)
Formula: C7H5NOS
Molecular Weight: 151.18 .
Synonyms: 1,2-benzeisothiazoline-3-one (BIT);1,2-Benzisothiazolin-3-one (BIT);1,2-Benzisothiazolin-3-one(6CI,7CI,8CI);1,2-Benzisothiazolone;Acticide BIT;ApizasAP-DS;1,2-Benzisothiazol-3(2H)-one;Benzisothiazolone;Benzocil;
EINECS: 220-120-9
Density: 1.367 g/cm3
Melting Point: 154-158 ºC
Boiling Point: 204.5 ºC at 760 mmHg
Flash Point: 77.5 ºC
Solubility: 1 g/L in water
Appearance: white to pale yellow powder
Hazard Symbols: HarmfulXn,DangerousN
Risk Codes: 22-38-41-43-50
Safety: 24-26-37/39-61
Transport Information: UN 3077 9/PG 3
PSA: 61.10000
LogP: 1.58960
Synthetic route
6609-54-7

2-cyanothioanisole

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
Stage #1: 2-cyanothioanisole With chlorine In water; chlorobenzene at 45 - 70℃; for 5h;
Stage #2: With water; sodium hydroxide In chlorobenzene at 65 - 70℃; Concentration; Time;
99%
Stage #1: 2-cyanothioanisole With hydrogenchloride; water; chlorine In chlorobenzene at 45 - 70℃; for 3h;
Stage #2: With water; sodium hydroxide In chlorobenzene at 65 - 70℃;
98%
Stage #1: 2-cyanothioanisole With chlorine In chlorobenzene at 40 - 80℃;
Stage #2: With sodium hydroxide In water at 60 - 70℃; pH=10 - 12;
Stage #3: With hydrogenchloride In water at 20 - 30℃; for 1h; pH=4 - 6;
90%

2-(dodecylthio)benzonitrile

A

2634-33-5

1,2-benzisothiazolin-3-one

B

112-52-7

1-chlorododecane

Conditions
ConditionsYield
With sulfuryl dichloride; water In chlorobenzene at 20 - 65℃; for 3h; Reagent/catalyst;A 97.2%
B 143 g
With water; chlorine In chlorobenzene at 20 - 65℃; for 3h; Reagent/catalyst;

2-(dodecylthio)benzonitrile

A

2634-33-5

1,2-benzisothiazolin-3-one

B

873-32-5

2-Chlorobenzonitrile

C

112-52-7

1-chlorododecane

Conditions
ConditionsYield
Stage #1: 2-(dodecylthio)benzonitrile With sulfuryl dichloride; water In chlorobenzene at 20 - 65℃; for 3h;
Stage #2: With sodium hydroxide In water at 60 - 65℃; pH=9 - 10;
Stage #3: With hydrogenchloride In water at 20 - 30℃; pH=3 - 4; Reagent/catalyst;
A 106 g
B 97.2%
C 143 g
873-32-5

2-Chlorobenzonitrile

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
Stage #1: 2-Chlorobenzonitrile With tetrabutylammomium bromide; sodium thioethylate In water; chlorobenzene for 2h; Inert atmosphere; Reflux;
Stage #2: With sulfuryl dichloride; water In chlorobenzene at 5 - 80℃; for 1h;
97%
Stage #1: 2-Chlorobenzonitrile With potassium carbonate; ethane-1,2-dithiol In 1,2-dichloro-ethane at 80℃; for 5h;
Stage #2: With chlorine at 40 - 80℃; for 3h;
93.08%
With tetrabutylammomium bromide; sodium thiomethoxide at 70 - 80℃; for 0.666667h; Temperature; Reagent/catalyst;92%
33174-74-2

2,2 dithiobis(benzonitrile)

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
With oxygen; (tetracarboxyphalocyaninato)copper(II) In water at 40℃; under 4500.45 Torr; for 8h; Reagent/catalyst; Temperature; Pressure;96%
1160509-17-0

2-cyanophenyl octyl sulfide

A

2634-33-5

1,2-benzisothiazolin-3-one

B

111-85-3

1-Chlorooctane

Conditions
ConditionsYield
With water; chlorine In chlorobenzene at 20 - 65℃; for 3h;A 94.5%
B 100 g
With water; chlorine In chlorobenzene at 20 - 65℃; for 3h;
1160509-17-0

2-cyanophenyl octyl sulfide

A

2634-33-5

1,2-benzisothiazolin-3-one

B

873-32-5

2-Chlorobenzonitrile

C

111-85-3

1-Chlorooctane

Conditions
ConditionsYield
Stage #1: 2-cyanophenyl octyl sulfide With water; chlorine In chlorobenzene at 20 - 65℃; for 3h;
Stage #2: With sodium hydroxide In water at 60 - 65℃; pH=9 - 10;
Stage #3: With hydrogenchloride In water at 20 - 30℃; pH=3 - 4;
A 103 g
B 94.5%
C 100 g
55-21-0

benzamide

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
With oxygen; sodium thiosulfate; alpha cyclodextrin; iron(II) chloride In water at 40℃; Reagent/catalyst; Temperature;94.5%

2-(octadecylthio)benzonitrile

A

2634-33-5

1,2-benzisothiazolin-3-one

B

3386-33-2

1-chlorooctadecane

Conditions
ConditionsYield
With water; chlorine In chlorobenzene at 20 - 65℃; for 3h;A 93.5%
B 210 g
With water; chlorine In chlorobenzene at 20 - 65℃; for 3h;

2-(octadecylthio)benzonitrile

A

2634-33-5

1,2-benzisothiazolin-3-one

B

873-32-5

2-Chlorobenzonitrile

C

3386-33-2

1-chlorooctadecane

Conditions
ConditionsYield
Stage #1: 2-(octadecylthio)benzonitrile With water; chlorine In chlorobenzene at 20 - 65℃; for 3h;
Stage #2: With sodium hydroxide In water at 60 - 65℃; pH=9 - 10;
Stage #3: With hydrogenchloride In water at 20 - 30℃; pH=3 - 4;
A 102 g
B 93.5%
C 210 g
2527-57-3

2,2'-dithiobisbenzamide

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
With chlorine; potassium iodide In 1,2-dichloro-ethane at 25 - 40℃; for 0.416667h;93%
With bromine In dichloromethane at 0 - 20℃;53%
With sodium hydroxide
5459-63-2

bis[2-(methoxycarbonyl)phenyl]disulfide

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
Stage #1: bis[2-(methoxycarbonyl)phenyl]disulfide With acetamide; sodium methylate In toluene at 80℃; for 2h;
Stage #2: With dihydrogen peroxide at 50 - 55℃;
Stage #3: With hydrogenchloride at 25℃;
90%
94266-24-7

2-methoxycarbonylbenzenesulfenamide

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
With potassium hydroxide In ethanol at 20℃; for 0.5h; Cyclization;87%
3950-02-5

2-chlorosulfenylbenzoyl chloride

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
With ammonia In dichloromethane at -15 - 20℃; for 2h;85%
With ammonia In 1,2-dichloro-ethane at 60℃; for 3h;84%
With ammonium hydroxide
With ammonia In tetrachloromethane for 3h; Ambient temperature; Yield given;
With ammonium hydroxide In dichloromethane for 1h; Yield given;
54705-16-7

2-methylsulfanyl-benzamide

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
With N-bromophthalimide In 1,1,2,2-tetrachloroethane at 50 - 60℃;85%
With Selectfluor In acetonitrile at 80℃; for 12h; Schlenk technique; Sealed tube;80%
With sulfuryl dichloride In toluene
147-93-3

Thiosalicylic acid

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
With pyridine; diphenyl phosphoryl azide; triethylamine at 20℃; for 6h; Cyclization;81%
Multi-step reaction with 2 steps
2: alcohol; ammonia gas
View Scheme
Multi-step reaction with 2 steps
2: alcohol; ammonia gas
View Scheme

o-aminoformylphenyl tert-butylsulfoxide

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
In toluene at 100℃; for 4h; Inert atmosphere;81%
5697-20-1

2-mercaptobenzamide

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
With dihydrogen peroxide In 1-methyl-pyrrolidin-2-one; water at 20℃; for 0.5h;80.8%
With potassium hydroxide; hydroxylamine-O-sulfonic acid In methanol; water at 0℃; for 3h;52%
Multi-step reaction with 2 steps
1: air
2: durch Bromieren in Tetrachlorkohlenstoff und Kochen des Reaktionsprodukts mit Eisessig
View Scheme
609-66-5

2-chlorobenzamide

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
Stage #1: 2-chlorobenzamide With sodium sulfide In 1-methyl-pyrrolidin-2-one; water at 130 - 190℃; for 4h; Inert atmosphere;
Stage #2: With dihydrogen peroxide In 1-methyl-pyrrolidin-2-one; water Temperature; Solvent;
80.8%
With carbon disulfide; L-proline; copper(I) bromide In dimethyl sulfoxide at 80℃; for 6h;35%
Multi-step reaction with 2 steps
1: sodium sulfide hydrate / 1-methyl-pyrrolidin-2-one / 4 h / 160 °C
2: dihydrogen peroxide / 1-methyl-pyrrolidin-2-one; water / 0.5 h / 20 °C
View Scheme
1197040-29-1

phenyl isocyanate

o-aminoformylphenyl tert-butylsulfoxide

A

15601-88-4

2-(phenylamino)-4H-benzo[e][1,3]thiazin-4-one

B

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
In toluene at 100℃; for 4h; Inert atmosphere;A 79%
B 5%
3930-83-4

o-iodobenzamide

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
With carbon disulfide; L-proline; copper(I) bromide In dimethyl sulfoxide at 80℃; for 6h; Reagent/catalyst; Solvent; Temperature;77%
67-56-1

methanol

54856-20-1

N-[(2-methoxycarbonylbenzene)sulfenyl]-1,2-benzisothiazolin-3-one

A

2634-33-5

1,2-benzisothiazolin-3-one

B

methyl 2-methoxycarbonylbenzenesulfenate

Conditions
ConditionsYield
With sodium methylate In dichloromethane at 20℃; for 2.5h; Cyclization; alkoxylation;A 34%
B 71%
256947-56-5

ethyl 2-sulfenamoylbenzoate

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
With potassium hydroxide In ethanol at 20℃; for 0.5h; Cyclization;69%
4001-73-4

2-Bromobenzamide

333-20-0

potassium thioacyanate

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
With 1,4-diaza-bicyclo[2.2.2]octane; copper(l) iodide; 1,10-Phenanthroline; tetra-(n-butyl)ammonium iodide In water at 20 - 140℃; for 48.5h; Inert atmosphere;60%
94266-24-7

2-methoxycarbonylbenzenesulfenamide

A

2634-33-5

1,2-benzisothiazolin-3-one

B

5459-63-2

bis[2-(methoxycarbonyl)phenyl]disulfide

C

55255-14-6

N-2-methoxycarbonylphenylthio-2-methoxycarbonylbenzenesulfenamide

D

54856-20-1

N-[(2-methoxycarbonylbenzene)sulfenyl]-1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
In toluene at 100℃; for 5h; Cyclization;A 23%
B 13%
C 5%
D 58%
66304-00-5

1-oxo-1H-1λ4-benzo[1,2]dithiol-3-one

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
With ammonia In dichloromethane for 1h; Ambient temperature;55%
62-53-3

aniline

94266-24-7

2-methoxycarbonylbenzenesulfenamide

A

2634-33-5

1,2-benzisothiazolin-3-one

B

34757-99-8

methyl 2-(N-phenylsulfenamoyl)benzoate

Conditions
ConditionsYield
In toluene at 100℃; for 8h;A 49%
B 48%
4001-73-4

2-Bromobenzamide

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
With carbon disulfide; L-proline; copper(I) bromide In dimethyl sulfoxide at 80℃; for 6h;48%
Stage #1: 2-Bromobenzamide With sulfur; [2,2]bipyridinyl; copper(l) iodide; potassium carbonate In 1-methyl-pyrrolidin-2-one at 110℃; for 24h; Inert atmosphere;
Stage #2: With pyridine; N-methoxylamine hydrochloride In 1-methyl-pyrrolidin-2-one at 110℃; for 3h; Inert atmosphere;
15%
3759-77-1

benzo[b]thieno[3,2-e]thiepino-4(10H)-one

2634-33-5

1,2-benzisothiazolin-3-one

Conditions
ConditionsYield
With sodium azide; sulfuric acid In dichloromethane for 72h; Ambient temperature;45%
2634-33-5

1,2-benzisothiazolin-3-one

75-59-2

tetramethyl ammoniumhydroxide

400089-65-8

tetramethylammonium 1,2-benzisothiazol-3-one

Conditions
ConditionsYield
In water pH=9.58;100%
In water pH=9.0;
2634-33-5

1,2-benzisothiazolin-3-one

5416-93-3

4-Methoxyphenyl isocyanate

1423967-86-5

N-(4-methoxyphenyl)benzisothiazol-3-one-2-amide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;99%
2634-33-5

1,2-benzisothiazolin-3-one

1437999-75-1

N-(α-methylbenzyl)benzisothiazol-3-one-2-amide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;99%
2634-33-5

1,2-benzisothiazolin-3-one

102422-56-0

3-fluorobenzylisocyanate

1438000-08-8

N-(3-fluorobenzyl)benzisothiazol-3-one-2-amide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;99%
2634-33-5

1,2-benzisothiazolin-3-one

112-55-0

1-dodecylthiol

2-(dodecyldithio)benzamide

Conditions
ConditionsYield
In methanol at 20℃; for 0.5h;98%
2634-33-5

1,2-benzisothiazolin-3-one

3173-56-6

benzyl isothiocyanate

3-oxo-3H-benzo[d]isothiazole-2-carboxylic acid benzylamide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;98%
In tetrahydrofuran at 45℃; for 1h;88%
2634-33-5

1,2-benzisothiazolin-3-one

700-87-8

1-Isocyanato-2-methoxy-benzene

1403613-12-6

N-(2-methoxyphenyl)benzisothiazol-3-one-2-amide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;98%
2634-33-5

1,2-benzisothiazolin-3-one

16744-98-2

1-Fluoro-2-isocyanato-benzene

1437999-29-5

N-(2-fluorophenyl)benzisothiazol-3-one-2-amide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;98%
2634-33-5

1,2-benzisothiazolin-3-one

56651-60-6

4-methoxybenzyl isocyanate

1437999-95-5

N-(4-methoxybenzyl)benzisothiazol-3-one-2-amide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;98%
2634-33-5

1,2-benzisothiazolin-3-one

58249-25-5

sale sodico del 1,2-benzisotiazolin-3-one

Conditions
ConditionsYield
With sodium hydroxide In methanol at 50℃; for 1h;98%
With sodium hydroxide In ethanol at 20℃; for 0.5h;95%
With sodium hydroxide at 50℃;92%
With sodium hydride In methanol for 2h; Reflux;
2634-33-5

1,2-benzisothiazolin-3-one

1912-32-9

n-butyl methanesulfonate

4299-07-4

2-butyl-1,2-benzothiazolin-3-one

Conditions
ConditionsYield
Stage #1: 1,2-benzisothiazolin-3-one With sodium methylate In methanol at 0℃; for 1h;
Stage #2: n-butyl methanesulfonate In methanol for 6h; Temperature;
98%
2634-33-5

1,2-benzisothiazolin-3-one

7646-85-7

zinc(II) chloride

C14H10Cl2N2O2S2Zn

Conditions
ConditionsYield
In water; cyclohexanone at 95 - 156℃; Temperature; Solvent; Large scale;97.6%
2634-33-5

1,2-benzisothiazolin-3-one

74-87-3

methylene chloride

2527-66-4

2-methyl-1,2-benzisothiazole-3(2H)-one

Conditions
ConditionsYield
With N-benzyl-N,N,N-triethylammonium chloride; potassium iodide; sodium hydroxide In water at 30 - 100℃; Reagent/catalyst;97.6%
Stage #1: 1,2-benzisothiazolin-3-one; methylene chloride In water at 20 - 30℃; for 1h;
Stage #2: With sodium hydroxide In water at 60 - 70℃; pH=10 - 12;
124.4 g
2634-33-5

1,2-benzisothiazolin-3-one

manganese(II) chloride tetrahydrate

C14H10Cl2MnN2O2S2

Conditions
ConditionsYield
In cyclohexanone at 95 - 156℃; Temperature; Solvent; Large scale;97.5%
2634-33-5

1,2-benzisothiazolin-3-one

1,2-benzisothiazolin-3-one lithium salt

Conditions
ConditionsYield
With lithium hydroxide In ethanol at 80℃; for 2h;97.4%
With lithium hydroxide monohydrate at 80℃; for 1.5h;71.2%
With lithium hydroxide In methanol; water for 1h; Heating / reflux;
2634-33-5

1,2-benzisothiazolin-3-one

127553-58-6

1,2-benzisothiazolin-3-one potassium salt

Conditions
ConditionsYield
With potassium hydroxide In acetic acid at 50℃; for 1h;97.2%
With potassium hydroxide In water
2634-33-5

1,2-benzisothiazolin-3-one

18908-07-1

3-methoxyphenyl isocyanate

1437998-97-4

N-(3-methoxyphenyl)benzisothiazol-3-one-2-amide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;97%
In dichloromethane for 0.5h; Reflux;88%
2634-33-5

1,2-benzisothiazolin-3-one

1195-45-5

para-fluorophenyl isocyanate

1437999-43-3

N-(4-fluorophenyl)benzisothiazol-3-one-2-amide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;97%
2634-33-5

1,2-benzisothiazolin-3-one

327-78-6

4-chloro-3-(trifluoromethyl)phenyl isocyanate

1437999-63-7

N-[4-chloro-3-(trifluoromethyl)phenyl]benzisothiazol-3-one-2-amide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;97%
2634-33-5

1,2-benzisothiazolin-3-one

132740-43-3

4-fluorobenzylisocyanate

1438000-14-6

N-(4-fluorobenzyl)benzisothiazol-3-one-2-amide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;97%
2634-33-5

1,2-benzisothiazolin-3-one

93489-08-8

1-(isocyanatomethyl)-2-methoxybenzene

1437999-81-9

N-(2-methoxybenzyl)benzisothiazol-3-one-2-amide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;96%
2634-33-5

1,2-benzisothiazolin-3-one

2-fluorobenzyl isocyanate

1438000-02-2

N-(2-fluorobenzyl)benzisothiazol-3-one-2-amide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;96%
2634-33-5

1,2-benzisothiazolin-3-one

103-71-9

phenyl isocyanate

51584-04-4

3-oxo-N-phenylbenzo[d]isothiazole-2(3H)-carboxamide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;95%
2634-33-5

1,2-benzisothiazolin-3-one

404-71-7

1-fluoro-3-isocyanatobenzene

1437999-36-4

N-(3-fluorophenyl)benzisothiazol-3-one-2-amide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;95%
2634-33-5

1,2-benzisothiazolin-3-one

57198-56-8

1-(isocyanatomethyl)-3-methoxybenzene

1437999-88-6

N-(3-methoxybenzyl)benzisothiazol-3-one-2-amide

Conditions
ConditionsYield
In tetrahydrofuran; dichloromethane for 0.5h; Reflux;95%
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  • 1,2-Benzisothiazolin-3-one

  • Casno:

    2634-33-5

    1,2-Benzisothiazolin-3-one

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    Product Description Product website: http://www.finerchem.com/pro01en/id/516.html Product Name 1,2-Benzisothiazolin-3-one (BIT) CAS No. 2634-33-5

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  • 1,2-Benzisothiazolin-3-one

  • Casno:

    2634-33-5

    1,2-Benzisothiazolin-3-one

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  • competitive price 1,2-Benzisothiazol-3(2H)-one

  • Casno:

    2634-33-5

    competitive price 1,2-Benzisothiazol-3(2H)-one

    Min.Order: 1 Gram

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  • 1,2-BENZISOTHIAZOLIN-3-ONE

  • Casno:

    2634-33-5

    1,2-BENZISOTHIAZOLIN-3-ONE

    Min.Order: 1 Gram

    FOB Price:  USD $ 0.0-0.0/Gram

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  • 1,2-Benzisothiazolin-3-One

  • Casno:

    2634-33-5

    1,2-Benzisothiazolin-3-One

    Min.Order: 100 Metric Ton

    FOB Price:  USD $ 0.0-0.0/Metric Ton

    Appearance:white powder/crystal Storage:Store in a cool,dry place and keep away from direct strong light Package:As customer request Application:Used for research and industrial manufacture. Transportation:Common products:Sea/A

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Specification

The 1,2-Benzisothiazolin-3-one, with the CAS registry number 2634-33-5,is also known as 1,2-Benzisothiazol-3(2H)-one; Benzisothiazolin-3-one; Proxan; Proxel; Proxel XL; Proxil. It belongs to the product categories of Chromatography;Environmental Standards;Food &;Heterocyclic Building Blocks. This chemical's molecular formula is C7H5NOS and molecular weight is 151.18. Its EINECS number is 220-120-9.What's more,Its systematic name is 1,2-Benzisothiazolin-3-one.It is a Yellow Powder which is a preservative in plastic emulsion which causes contact dermatitis.It is used as a preservative in emulsion paints, varnishes, adhesives, washing agents, fuels and in the papermaking process. In paints, it is commonly used as a mixture with methylisothiazolinone.

Physical properties about 1,2-Benzisothiazolin-3-one are:
(1)ACD/LogP:  1.953; (2)# of Rule of 5 Violations:  0; (3)ACD/LogD (pH 5.5):  1.95; (4)ACD/LogD (pH 7.4):  1.95; (5)ACD/BCF (pH 5.5):  17.96; (6)ACD/BCF (pH 7.4):  17.93; (7)ACD/KOC (pH 5.5):  275.05; (8)ACD/KOC (pH 7.4):  274.61; (9)#H bond acceptors:  2; (10)#H bond donors:  1; (11)#Freely Rotating Bonds:  0; (12)Index of Refraction:  1.661; (13)Molar Refractivity:  40.844 cm3; (14)Molar Volume:  110.533 cm3; (15)Surface Tension:  52.9819984436035 dyne/cm; (16)Density:  1.368 g/cm3; (17)Flash Point:  77.5 °C; (18)Enthalpy of Vaporization:  45.88 kJ/mol; (19)Boiling Point:  204.5 °C at 760 mmHg; (20)Vapour Pressure:  0.183 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C1c2ccccc2SN1;
(2)Std. InChI:InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9);
(3)Std. InChIKey:DMSMPAJRVJJAGA-UHFFFAOYSA-N.

Safety Information of 1,2-Benzisothiazolin-3-one:
The 1,2-Benzisothiazolin-3-one is harmful if swallowed and irritating to skin. It has Risk of serious damage to the eyes ,and it may cause sensitization by skin contact. This chemical is very toxic to aquatic organisms.Avoid release to the environment. Refer to special instructions / safety data sheets. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. When you use it ,wear suitable gloves and eye/face protection and avoid contact with skin.

The toxicity data of Tropinone as follows:

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 1150mg/kg (1150mg/kg)   Pharmacological Research Communications. Vol. 3, Pg. 385, 1971.
rat LD50 oral 1020mg/kg (1020mg/kg)   Pharmacological Research Communications. Vol. 3, Pg. 385, 1971.

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