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1,2-Benzisothiazolin-3-one
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Name

1,2-Benzisothiazolin-3-one

 EINECS 220-120-9
CAS No. 2634-33-5 Density 1.367 g/cm3
PSA 61.10000 LogP 1.58960
Solubility 1 g/L in water Melting Point 154-158 ºC
Formula C7H5NOS Boiling Point 204.5 ºC at 760 mmHg
Molecular Weight 151.189 Flash Point 77.5 ºC
Transport Information UN 3077 9/PG 3 Appearance white to pale yellow powder
Safety 24-26-37/39-61 Risk Codes 22-38-41-43-50
Molecular Structure Molecular Structure of 2634-33-5 (1,2-Benzisothiazolin-3-one) Hazard Symbols HarmfulXn,DangerousN
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;

Article Data 55

1,2-Benzisothiazolin-3-one 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

1,2-Benzisothiazolin-3-one 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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