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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
Solubility 1 g/L in water Melting Point 154-158 ºC
Formula C7H5NOS Boiling Point 204.5 ºC at 760 mmHg
Molecular Weight 151.18 . 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;

 

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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