Methylisothiazolinone

Iupac Name：2-methyl-1,2-thiazol-3-one

Molecular Weight：115.1536

Modify Date.: 2022-11-09 10:37

Introduction: Methylisothiazolinone (also called 2-methyl-4-isothiazolin-3-one), is a powerful synthetic biocide and preservative within the group of isothiazolinones.Methylisothiazolinone is used to control slime-forming bacteria, fungi, and algae in pulp/paper mills, cooling water systems, oil field operations, industrial process waters, and air washer systems. And it is incorporated into adhesives, coatings, fuels, metal working fluids, resin emulsions, paints, and various other specialty industrial products as a preservative. It is also used to control the growth of mold, mildew, and sapstain on wood products. It is generally recommended for use only in rinse-off and leave-on cosmetic products (maximum concentration of 100 ppm) as preservative such as shampoo, conditioner, hair color, body wash, lotion, sunscreen, mascara, shaving cream, baby lotion, baby shampoo, hairspray, makeup remover, liquid soaps, and detergents. Nevertheless, methylisothiazolinone is allergenic. It is reported that methylisothiazolinone in rinse-off products causes allergic contact dermatitis. View more+

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1. Names and Identifiers

1.1 Name: Methylisothiazolinone
1.2 Synonyms: 1-(4-CHLOROPHENYL)-3-(3,4-DICHLOROPHENYL)UREA 2-Methyl-1,2-thiazol-3(2H)-one 2-methyl-2H-isothiazol-3-one 2-methyl-3(2h)-isothiazolon 2-METHYL-3(2H)-ISOTHIAZOLONE 2-methyl-3-isothiazolone 2-METHYL-4-ISOTHIAZOLIN-3-ONE 2-METHYL-4-ISOTHIAZOLINE-3-ONE 2-Methylisothiazol-3(2H)-one 2-methylisothiazolin-3-one 2-METHYLISOTHIAZOLINONE 2-methylisothiazolone 3(2H)-Isothiazolone, 2-methyl- EINECS 220-239-6 Isothiazolone,2-methyl Isothiazolone,2-methyl- KATHONCG METHYLISOTHIAZDINONE METHYLISOTHIAZOLIN methylisothiazolin-3-one METHYLISOTHIAZOLINE METHYLISOTHIAZOLONE MFCD00013254 MI MIT N-METHYL-3-OXODIHYDRO ISOTHIAZOLE N-methyl-isothiazole-HCl N-Methylisothiazolone Skycide 100 T5SNVJ B1

1.3 CAS No.: 2682-20-4

1.4 CID: 39800

1.5 EINECS(EC#): 220-239-6

1.6 Molecular Formula: C4H5NOS (isomer)

1.7 Inchi: InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3

1.8 InChkey: BEGLCMHJXHIJLR-UHFFFAOYSA-N

1.9 Canonical Smiles: CN1C(=O)C=CS1

1.10 Isomers Smiles: CN1C(=O)C=CS1

2. Properties

2.1 Density: 1.25 (14% aq.)

2.1 Melting point: 254-256 oC

2.1 Boiling point: 182.8 oC at 760 mmHg

2.1 Refractive index: 1.589

2.1 Flash Point: 64.3 oC

2.1 Precise Quality: 115.00900

2.1 PSA: 50.24000

2.1 logP: 0.44680

2.1 Appearance: White to yellow powder

2.2 Chemical Properties: Yellow Low melting Solid

2.3 Contact Allergens: MI is generally associated with MCI, in Kathon? CG, MCI/MI, and Euxyl? K 100. This preservative is currently used in water-based products such as cosmetics, paints, and glues. Skin contact with concentrated solution can cause severe irritant dermatitis. MethylisothiazolinoneSupplier

2.4 Decomposition: When heated to decomposition it emits toxic vapors of SOx.

2.5 pKa: -2.03±0.20(Predicted)

2.6 Water Solubility: soluble

2.7 Stability: Stable under recommended storage conditions.

2.8 StorageTemp: 2-8°C

3. Use and Manufacturing

3.1 Definition: ChEBI: A 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product KathonTM.

3.2 Usage: Methylisothiazolinone, or MIT as it is sometimes known, is a preservative used in cosmetics and beauty products. It is a powerful biocide, or “chemical substance capable of killing living organisms, usually in a selective way.”Biocides are a general term that includes antimicrobial, germicide, antibiotic, and antifungal. Ultimately, Methylisothiazolinone is used to prevent a wide variety of bacteria and fungi from growing in cosmetics and beauty products, most often in shampoo. It is only approved for use in rinse-off formulas and at low concentrations.

4. Safety and Handling

4.1 Symbol: GHS05, GHS06, GHS09

4.1 Hazard Codes: C

4.1 Signal Word: Danger

4.1 Risk Statements: R20/21/22;R34;R43;R50

4.1 Safety Statements: S24;S26;S36/37/39;S60;S61

4.1 Packing Group: III

4.1 Hazard Class: 8

4.1 Hazard Declaration: H302-H314-H317-H331-H335-H400

4.1 RIDADR: UN 3077 9/PG 3

4.1 Caution Statement: P261-P273-P280-P305 + P351 + P338-P310

4.1 WGK Germany: 2

4.1 RTECS: FE1250000

4.1 Report: EPA FIFRA 1988 pesticide subject to registration or re-registration.

4.2 Safety: Hazard Codes:?N,C
Risk Statements: 50/53-50-43-34-20/21/22?
R50/53:Very toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment.?
R50:Very toxic to aquatic organisms.?
R43:May cause sensitization by skin contact.?
R34:Causes burns.?
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 60-61-36/37/39-26-24-45?
S60:This material and its container must be disposed of as hazardous waste.?
S61:Avoid release to the environment. Refer to special instructions / safety data sheets.?
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection.?
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S24:Avoid contact with skin.?
S25:Avoid contact with eyes.
RIDADR: UN 3077 9/PG 3
WGK Germany: 2
RTECS: FE1250000
HazardClass: 8
PackingGroup of Methylisothiazolinone (CAS NO.2682-20-4): III

4.3 Specification: ?Methylisothiazolinone (CAS NO.2682-20-4), its Synonyms are 2-Methyl-3(2H)-isothiazolone ; 2-Methyl-4-isothiazolin-3-one ; 3(2H)-Isothiazolone, 2-methyl- ; 2-Methyl-4-isothiazolin-3-one calcium chloride .

5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Skin corrosion, Category 1B

Skin sensitization, Category 1

Serious eye damage, Category 1

Specific target organ toxicity \u2013 single exposure, Category 3

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)	H301+H311 Toxic if swallowed or in contact with skin H314 Causes severe skin burns and eye damage H317 May cause an allergic skin reaction H318 Causes serious eye damage H335 May cause respiratory irritation 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. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P271 Use only outdoors or in a well-ventilated area. P273 Avoid release to the environment.
Response	P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P391 Collect spillage.
Storage	P405 Store locked up. P403+P233 Store in a well-ventilated place. Keep container tightly closed.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

6. NMR Spectrum

Mass spectrum (electron ionization)

7. Synthesis Route

2682-20-4Total: 7 Synthesis Route

999-72-4 23 Suppliers

2682-20-4 278 Suppliers

Literatures:
Lewis,S.N. et al. Journal of Heterocyclic Chemistry, 1971 , vol. 8, p. 571 - 580
Yield: null

999-72-4 23 Suppliers

26172-55-4 320 Suppliers

2682-20-4 278 Suppliers

Literatures:
Clerici, Francesca; Contini, Alessandro; Gelmi, Maria Luisa; Pocar, Donato Tetrahedron, 2003 , vol. 59, # 47 p. 9399 - 9408
Yield: ~56%

999-72-4 23 Suppliers

26172-55-4 320 Suppliers

26542-23-4

2682-20-4 278 Suppliers

Literatures:
Clerici, Francesca; Contini, Alessandro; Gelmi, Maria Luisa; Pocar, Donato Tetrahedron, 2003 , vol. 59, # 47 p. 9399 - 9408
Yield: ~43%

View all

8. Precursor and Product

precursor:

159554-02-6

999-72-4

77052-39-2

1003-22-1

614-45-9

product :

26542-23-4

9. Other Information

9.0 BRN: 606203

9.1 Description: Methylisothiazolinone (also called 2-methyl-4-isothiazolin-3-one), is a powerful synthetic biocide and preservative within the group of isothiazolinones.
Methylisothiazolinone is used to control slime-forming bacteria, fungi, and algae in pulp/paper mills, cooling water systems, oil field operations, industrial process waters, and air washer systems. And it is incorporated into adhesives, coatings, fuels, metal working fluids, resin emulsions, paints, and various other specialty industrial products as a preservative. It is also used to control the growth of mold, mildew, and sapstain on wood products. It is generally recommended for use only in rinse-off and leave-on cosmetic products (maximum concentration of 100 ppm) as preservative such as shampoo, conditioner, hair color, body wash, lotion, sunscreen, mascara, shaving cream, baby lotion, baby shampoo, hairspray, makeup remover, liquid soaps, and detergents. Nevertheless, methylisothiazolinone is allergenic. It is reported that methylisothiazolinone in rinse-off products causes allergic contact dermatitis.

9.2 Uses: Methylisothiazolinone, or MIT as it is sometimes known, is a preservative used in cosmetics and beauty products. It is a powerful biocide, or “chemical substance capable of killing living organisms, usually in a selective way.”Biocides are a general term that includes antimicrobial, germicide, antibiotic, and antifungal. Ultimately, Methylisothiazolinone is used to prevent a wide variety of bacteria and fungi from growing in cosmetics and beauty products, most often in shampoo. It is only approved for use in rinse-off formulas and at low concentrations.

9.3 Safety: Methylisothiazolinone (MIT) is a heterocyclic organic compound used as a preservative in cosmetics and personal care products in concentrations up to 0.01%. MIT is a colorless, clear liquid with a mild odor that is completely soluble in water; mostly soluble in acetonitrile, methanol, and hexane; and slightly soluble in xylene. Consistent with its solubility, dermal penetration is low. The Cosmetic Ingredient Review Expert Panel noted the in vitro evidence of neurotoxicity but concluded that the absence of any neurotoxicity findings in the many in vivo studies, including subchronic, chronic, and reproductive and developmental animal studies, suggests that MIT would not be neurotoxic as used in cosmetics. Although recognizing that MIT was a sensitizer in both animal and human studies, the panel concluded that there is a threshold dose response and that cosmetic products formulated to contain concentrations of MIT at 100 ppm (0.0 1%) or less would not be expected to pose a sensitization risk. Accordingly, MIT may be safely used as a preservative in cosmetics up to that concentration.

9.4 References: [1] http://www.safecosmetics.org/get-the-facts/chemicals-of-concern/methylisothiazolinone/
[2] K. Yazar, M. D. Lundov, A. Faurschou, M. Matura, A. Boman, J. D. Johansen, C. Lidén (2015) Methylisothiazolinone in rinse-off products causes allergic contact dermatitis: a repeated open-application study, 173, 115-122
[3] https://www3.epa.gov/pesticides/chem_search/reg_actions/reregistration/fs_G-58_1-Oct-98.pdf

9.5 Description: MI is contained in Kathon CG, MCI/MI and Euxyl K100. It can cause severe irritant dermatitis, as with Euxyl K100 incorporated in a cleansing cream used by an engine man.

9.6 Description: Methylisothiazolinone (MI) is an isothiazolinone-derived biocide used for controlling microbial growth in industrial and household products, often in a mixture with 5-chloro-2-methyl-3-isothiazolone (MCI). MI is active against Gram-positive and Gram-negative bacteria, fungi, and yeast with MIC values of 0.0045, 0.0015, >0.01, and 0.0065% (w/w) for S. aureus, P. aeruginosa, A. niger, and C. albicans, respectively, when used alone. MIC values are 7 to 200-fold lower when MI is used in combination with MCI. MI decreases neurite outgrowth of rat cortical neurons when used at concentrations of 0.1-3 μM and inhibits Src family kinases in cell-free assays. MI, alone and as a mixture with MCI, can elicit contact sensitization.

9.7 Chemical Properties: Yellow Low melting Solid

9.8 Uses: 2-Methyl-4-isothiazolin-3-one is a isothiazolinone based biocide and preservative used in personal care products. 2-Methyl-4-isothiazolin-3-one is also used for controlling microbial growth in water-c ontaining solution.

9.9 Uses: A potent biocide useful for controlling microbial growth

9.10 Uses: methylisothiazolinone is a preservative.

9.11 Definition: ChEBI: A 1,2-thazole that is 4-isothiazolin-3-one bearing a methyl group on the nitrogen atom. It is a powerful biocide and preservative and is the minor active ingredient in the commercial product KathonTM.

9.12 Contact allergens: MI is generally associated with MCI, in Kathon? CG, MCI/MI, and Euxyl? K 100. This preservative is currently used in water-based products such as cosmetics, paints, and glues. Skin contact with concentrated solution can cause severe irritant dermatitis.

10. Computational chemical data

Molecular Weight: 115.1536g/mol
Molecular Formula: C₄H₅NOS
Compound Is Canonicalized: True
XLogP3-AA: 0
Exact Mass: 115.00918496
Monoisotopic Mass: 115.00918496
Complexity: 121
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 45.6
Heavy Atom Count: 7
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: AAADcYBiIABAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAHgQAQAAACACFwASCAAIAAACIACFSEACAAAAAAAAIAAAIAEAAAAAAAAAAAAAAAgAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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