1,2-Benzisothiazol-3(2H)-one
- Iupac Name：1,2-benzothiazol-3-one
- CAS No.: 2634-33-5
- Molecular Weight：151.183
- Modify Date.: 2022-11-08 08:42
- Introduction: BIT is an irritant and alsoa skin sensitizer. Occupational allergie contact dermatitishas been reported mainly related to the use ofcutting oils and greases in paint manufacturers,pottery mouldmakers, acrylic emulsion manufacturers,plumbers, printers and lithoprinters, paper makers, ananalyticallaboratory, a rubber factory, and in employeesmanufacturing air fresheners.
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1. Names and Identifiers
- 1.1 Name
- 1,2-Benzisothiazol-3(2H)-one
- 1.2 Synonyms
1,2-Benzisothiazol-3-ol 1,2-benzisothiazol-3-one 1,2-Benzisothiazolin-3-One 1,2-Benzisothiazolin-3-One(MIT) 1,2-benzo-isothiazolin-3-ketone 1,2-benzoisothiazolin-3-one 1,2-Benzothiazol-3(2H)-one 1,2-Benzothiazol-3-ol 2$l^{4}-thia-6-azatricyclo[5.4.0.0^{2,6}]undeca-1(7),8,10-trien-5-one 2,3-dihydro-3-oxo-1,2-benzisothiazole Acticide BIT Apizas AP-DS Benzisothiazolin-3-on (BIT) Benzisothiazolone Benzisothiazolone (BIT) Benzo[d]isothiazol-3(2H)-one benzo[d]isothiazol-3-one Benzocil Bestcide 200K BIOCIDE--BIT BIT EINECS 220-120-9 MFCD00127753 Proxan proxel Proxel AB Proxel XL PROXELHL proxelpl proxil T56 BSMVJ T56 BSNJ DQ
- 1.3 CAS No.
- 2634-33-5
- 1.4 CID
- 17520
- 1.5 EINECS(EC#)
- 220-120-9
- 1.6 Molecular Formula
- C7H5NOS (isomer)
- 1.7 Inchi
- InChI=1S/C7H5NOS/c9-7-5-3-1-2-4-6(5)10-8-7/h1-4H,(H,8,9)
- 1.8 InChkey
- DMSMPAJRVJJAGA-UHFFFAOYSA-N
- 1.9 Canonical Smiles
- C1=CC=C2C(=C1)C(=O)NS2
- 1.10 Isomers Smiles
- C1=CC=C2C(=C1)C(=O)NS2
2. Properties
- 2.1 Density
- 1.367
- 2.1 Melting point
- 154-158℃
- 2.1 Boiling point
- 204.5 oC at 760 mmHg
- 2.1 Refractive index
- 1.66
- 2.1 Flash Point
- 77.5 oC
- 2.1 Precise Quality
- 151.00900
- 2.1 PSA
- 61.10000
- 2.1 logP
- 1.58960
- 2.1 Solubility
- Soluble in dichloromethane, dimethyl sulfoxide, methanol.
- 2.2 Appearance
- white to pale yellow powder
- 2.3 Storage
- Ambient temperatures.
- 2.4 Chemical Properties
- Yellow Powder
- 2.5 Color/Form
- Powder
- 2.6 Contact Allergens
- BIT, both an irritant and a skin sensitizer, is widely usedin industry as a preservative in water-based solutionssuch as pastes, paints, and cutting oils. Occupationaldermatitis has been reported mainly due to cutting fluidsand greases, in paint manufacturers, pottery moldmakers,acrylic emulsions manufacturers, plumber,printers and lithoprinters, paper makers, analytical laboratory,rubber factory, and employees manufacturing airfresheners. It is also a preservative in vinyl gloves.
- 2.7 pKa
- 10.19±0.20(Predicted)
- 2.8 Water Solubility
- Soluble in dichloromethane, dimethyl sulfoxide, methanol.
- 2.9 Stability
- Stable at normal temperatures and pressures.
- 2.10 StorageTemp
- Keep in dark place,Sealed in dry,Room Temperature
3. Use and Manufacturing
- 3.1 Definition
- ChEBI: An organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion.
- 3.2 Produe Method
-
- 3.3 Usage
- Antimicrobial agent.
4. Safety and Handling
- 4.1 Symbol
- GHS05;GHS07;GHS09;
- 4.1 Hazard Codes
- Xn
- 4.1 Signal Word
- DANGER
- 4.1 Risk Statements
- R22;R38;R41;R43;R50
- 4.1 Safety Statements
- S24;S26;S37/39;S61
- 4.1 Packing Group
- III
- 4.1 Hazard Class
- 9
- 4.1 Hazard Declaration
- H302; H315; H317; H318; H400
- 4.1 RIDADR
- UN 3077
- 4.1 Safety Profile
- Moderately toxic by ingestion.When heated to decomposition it emits toxic vapors ofNOx and SOx. 1,2-Benzisothiazol-3(2H)-oneSupplier
- 4.2 Caution Statement
- P273-P280-P301 + P312 + P330-P305 + P351 + P338 + P310-P333 + P313-P391
- 4.2 WGK Germany
- 2
- 4.2 RTECS
- DE4620000
- 4.2 Safety
-
Hazard Codes:?
Xn,
N
Risk Statements: 22-38-41-43-50?
R22:Harmful if swallowed.?
R38:Irritating to skin.?
R41:Risk of serious damage to the eyes.?
R43:May cause sensitization by skin contact.?
R50:Very toxic to aquatic organisms.
Safety Statements: 24-26-37/39-61?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S24:Avoid contact with skin.?
S37/39:Wear suitable gloves and eye/face protection.?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.
RIDADR: UN 3077 9/PG 3
WGK Germany: 2
RTECS of 1,2-Benzisothiazolin-3-one (CAS NO.2634-33-5): DE4620000
- 4.3 Specification
-
? 1,2-Benzisothiazolin-3-one (CAS NO.2634-33-5), its Synonyms are 1,2-Benzisothiazol-3(2H)-one ; 1,2-Benzisothiazolin-3-one ; Proxan ; Proxel PL . It is yellow powder.
- 4.4 Toxicity
-
| 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. |
5. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 4
Skin irritation, Category 2
Serious eye damage, Category 1
Skin sensitization, Category 1
Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1
2.2 GHS label elements, including precautionary statements
| Pictogram(s) |    |
| Signal word | Danger |
| Hazard statement(s) | H302 Harmful if swallowed H315 Causes skin irritation H318 Causes serious eye damage H317 May cause an allergic skin reaction H400 Very toxic to aquatic life |
| Precautionary statement(s) | |
| Prevention | P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P273 Avoid release to the environment. |
| Response | P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P310 Immediately call a POISON CENTER/doctor/\u2026 P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P391 Collect spillage. |
| Storage | none |
| Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
7. Synthesis Route
2634-33-5Total: 2 Synthesis Route
8. Other Information
- 8.0 Usage
- It is an antimicrobial agent and a pharmaceutical intermediate.
- 8.1 Description
- BIT 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.
- 8.2 Chemical Properties
- Yellow Powder
- 8.3 Uses
- Antimicrobial agent.
- 8.4 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.
- 8.5 Uses
- preservative in cooling fluids, paints, adhesives paper and in the textile industry
- 8.6 Definition
- ChEBI: An organic heterobicyclic compound based on a fused 1,2-thiazole and benzene bicyclic ring skeleton, with the S atom positioned adjacent to one of the positions of ring fusion.
- 8.7 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.
9. Computational chemical data
- Molecular Weight: 151.183g/mol
- Molecular Formula: C7H5NOS
- Compound Is Canonicalized: True
- XLogP3-AA: 1.3
- Exact Mass: 151.00918496
- Monoisotopic Mass: 151.00918496
- Complexity: 160
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 54.4
- Heavy Atom Count: 10
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count: 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcYBiIABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgBAAAAHgQQQAAADACB2AAwAYBAAACIAiFSEACCABAkAAAIiBkABMgIIDKAlRGAIQBggAAIiYcYiACOAAAAAAAEAAAAAAAAAAgAAAAAAAAAAA==
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