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

BIT · 1,2-BENZISOTHIAZOLIN-3-ONE · BENZISOTHIAZOLINONE · BIT-85 · Benzo[d]isothiazol-3(2H)-one · BENZISOTHIAZOLONE · proxel · MFR

https://huagongshe.com/en/chemical/17520

1,2-Benzisothiazol-3(2H)-one molecular structure

Identifiers & Physical Properties

CAS No.	2634-33-5
Molecular formula	C7H5NOS
Average molar mass	151.19 g/mol
Monoisotopic mass	151.00918478 g/mol
SMILES	O=c1[nH]sc2ccccc12
InChIKey	DMSMPAJRVJJAGA-UHFFFAOYSA-N
PubChem CID	17520
ChEMBL	CHEMBL297304
ChEBI	CHEBI:167099
EC No.	220-120-9
DTXSID	DTXSID5032523

Chemical & Physical Properties

XLogP	1.3
Topological polar surface area	54.4
Hydrogen bond donors	1
Hydrogen bond acceptors	2
Rotatable bonds	0
Heavy atoms	10
Formal charge	0
Complexity	160
Chemical classes	Other Uses -> Biocides/Disinfectants
Cosmetics	Antimicrobial
SpringerMaterials Properties	Crystal structure
Fragrances	Fragrance Ingredient (1,2-Benzisothiazol-3(2H)-one) -> IFRA transparency List
Pesticides	Biocide
LogP (partition coefficient)	log Kow = 0.76 at 30 °C and pH 7
Density	1.483 g/cu cm at 20 °C1.2170 (rough estimate)
Color/Form	Off-white to yellowish solidWhite to off-white fine, crystalline powderTechnical product (commercial) can be in the form of a solid paste that is off-white to brown in color
Solubility	In water, 1.1 g/L at 20 °C0.938 g/L at 20 °C and pH 4.81.288 g/L at 20 deg and pH 6.71.651 g/L at 20 °C at pH 9.11.198 g/L at 30 °C pH 4.821.7 [ug/mL] (The mean of the results at pH 7.4)Soluble in dichloromethane, dimethyl sulfoxide, methanol.1.288g/L at 20℃
Endocrine Disruptors	Potential endocrine disrupting compound
Boiling point	327.6 °C360°C (rough estimate)
Decomposition	When heated to decomposition it emits toxic vapors of NOx and SOx.
Melting point	154-158 °C(lit.)
Vapor pressure	0Pa at 25℃
Refractive index	1.5500 (estimate)
Storage conditions	Keep in dark place,Sealed in dry,Room Temperature
pKa (acidity coefficient)	10.19±0.20(Predicted)
Physical state	Solid
Color	White to Light yellow to Light orange
Biological source	rabbit
Major applications	cleaning productscosmeticsenvironmentalfood and beveragespersonal care
Cosmetics Ingredients Functions	ANTIMICROBIAL
InChI	1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
InChIKey	DMSMPAJRVJJAGA-UHFFFAOYSA-N
SMILES	Oc1nsc2ccccc12
LogP (partition coefficient)	0.7 at 20℃
CAS DataBase Reference	2634-33-5
Indirect Additives used in Food Contact Substances	1,2-BENZISOTHIAZOLIN-3-ONE
FDA 21 CFR	175.105176.170176.180176.300177.2600
EWG's Food Scores	3-7
FDA UNII	HRA0F1A4R3
EPA Substance Registry System	1,2-Benzisothiazolin-3-one (2634-33-5)
UNSPSC Code	41116107
NACRES	NA.41
GHS pictogram	GHS05,GHS07,GHS09
Signal word	Danger
GHS hazard statements	H302-H315-H317-H318-H400
GHS precautionary statements	P261-P273-P280-P301+P312-P302+P352-P305+P351+P338
Personal protective equipment (PPE)	dust mask type N95 (US), Eyeshields, Faceshields, Gloves
Hazard symbols	Xn,N
Risk statements (R)	22-38-41-43-50
Safety statements (S)	24-26-37/39-61
UN transport number	UN 3077 9/PG 3
Water hazard class (WGK)	2
RTECS number	DE4620000
TSCA inventory status	TSCA listed
Hazard class	9Acute Tox. 4 OralAquatic Acute 1Eye Dam. 1Skin Irrit. 2Skin Sens. 1
Packing group	Ⅲ
Customs code	29339900
Storage class	11 - Combustible Solids
Hazardous substances data	2634-33-5(Hazardous Substances Data)
Toxicity	LD50 oral in rat: 1020mg/kg
REACH registrations	Active

Safety & Regulations

GHS classification	DangerH302: Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P272, P273, P280, P284, P301+P317, P302+P352, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P332+P317, P333+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)This chemical does not meet GHS hazard criteria for < 0.1% (1 of 2589) of reports.H302 (> 99.9%): Harmful if swallowed [Warning Acute toxicity, oral]
Regulatory information	Chemical: 1,2-Benzisothiazol-3(2H)-oneRegulation (EC) No 1935/2004 (amended)1,2-Benzisothiazol-3(2H)-one is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1,2-Benzisothiazol-3(2H)-one are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 25-07-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/229611,2-Benzisothiazol-3(2H)-one: Does not have an individual approval but may be used under an appropriate group standard
Other safety information	IMAP assessments - 1,2-Benzisothiazolinone preservatives: Environment tier II assessment
Hazards summary	Allergic contact dermatitis reported in workers using this preservative, mainly in manufacturing industries (paint, paper, rubber, and air fresheners)[Kanerva, p. 1755] Occupational asthma reported in a chemical worker[Malo] See ISOTHIAZOLINONES.
FDA requirements	1,2-Benzisothiazolin-3-one is an indirect food additive for use only as a component of adhesives. Limit: For use as preservative only.
EPA Safer Chemical	Chemical: 1,2-Benzisothiazol-3(2H)-one
FIFRA requirements	Residues of 1,2-benzisothiazolin-3-one are exempted from the requirement of a tolerance when used in accordance with good agricultural practice as inert (or occasionally active) ingredients in pesticide formulations applied to growing crops only. Use: Preservative/stabilizer. Limit: Not more than 0.1% of formulation. Not more than 0.02 lb to be applied per acre.

Applications & Uses

Description

BIT (1,2-Benzisothiazol-3(2H)-one) is an irritant and also a skin sensitizer. Occupational allergie contact dermatitis has been reported mainly related to the use of cutting oils and greases in paint manufacturers, pottery mouldmakers, acrylic emulsion manufacturers, plumbers, printers and lithoprinters, paper makers, an analyticallaboratory, a rubber factory, and in employees manufacturing air fresheners.

Uses

Antimicrobial agent.

Uses

Isothiazolinone BIT is widely used in industry as a preservative in water-based solutions, such as pastes, paints and cutting oils. It exists at different concentrations in the different Proxel AB, GXL, CRL, XL2, XL, HL, TN, and in Mergal K-10.

General Description

1,2-Benzisothiazol-3(2H)-one is a commonly used biocide in industrial and consumer products, which possesses antimicrobial activity against gram positive and gram negative bacteria. It is mainly used in packaging, adhesives, detergents, disinfectants, sunscreen lotions, paints and lubricants.