2-Methyl-4-Isothiazolin-3-one supplier

Name
2-Methyl-4-Isothiazolin-3-one
EINECS 220-239-6
CAS No. 2682-20-4
Article Data36
CAS DataBase
Density 1.293 g/cm³
Solubility 489g/L at 20℃
Melting Point 254-256 °C(lit.)
Formula C₄H₅NOS
Boiling Point 182.8 °C at 760 mmHg
Molecular Weight 115.156
Flash Point 64.3 °C
Transport Information UN 3077 9/PG 3
Appearance White to yellow powder
Safety 60-61-36/37/39-26-24-45
Risk Codes 50/53-50-43-34-20/21/22
Molecular Structure
Hazard Symbols C, N
Synonyms 4-Isothiazolin-3-one,2-methyl- (7CI,8CI);2-Methyl-2H-isothiazol-3-one;2-Methyl-3(2H)-isothiazolone;2-Methyl-3-isothiazolone;2-Methyl-4-isothiazol-3-one;Methylisothiazolinone;2-Methyl-4-isothiazoline-3-one;3(2H)-Isothiazolone,2-methyl-;KathonCG 243;Kordek 50;Kordek 50C;Kordek MLX;N-Methylisothiazolin-3-one;N-Methylisothiazolone;Neolone;Neolone 950;NeoloneCapG;Neolone M 10;Neolone M 50;Neolone PE;Optiphen MIT;ProClin 150;ProClin 950;SPX;Zonen MT;
PSA 50.24000
LogP 0.44680

Synthetic route

: 77052-39-2
5-(4-Methoxy-benzoyl)-2-methyl-isothiazol-3-one

: 2682-20-4
2-methyl-3-isothiazolone

Conditions

Conditions	Yield
With sodium hydroxide In benzene Ambient temperature;	100%

: 999-72-4
N,N'-dimethyl-3,3'-dithiodipropionamide

: 2682-20-4
2-methyl-3-isothiazolone

Conditions

Conditions	Yield
With chlorine; potassium iodide In ethyl acetate at 35 - 50℃; for 0.0833333h;	90%
Stage #1: N,N'-dimethyl-3,3'-dithiodipropionamide With thionyl chloride In ethyl acetate at 15℃; for 0.166667h; Stage #2: With chlorine In ethyl acetate at 15℃; for 5h; Reagent/catalyst; Temperature; Solvent;	84.9%
With hydrogenchloride; chlorine In water; ethyl acetate at 15 - 25℃; Large scale;	75%
With sulfuryl dichloride In 1,2-dichloro-ethane

: 288-16-4
isothiazol

: 614-45-9
tert-Butyl peroxybenzoate

: 2682-20-4
2-methyl-3-isothiazolone

Conditions

Conditions	Yield
With copper (I) fluoride In chlorobenzene at 130℃; for 24h; Schlenk technique; Inert atmosphere;	80%

: 159554-02-6
(Z)-3-(benzylsulfinyl)-N-methylpropenamide

: 2682-20-4
2-methyl-3-isothiazolone

Conditions

Conditions	Yield
With trichloroacetic acid anhydride In dichloromethane 1.) 0 deg C, 1 h, 2.) room temperature, 2 h;	66%

: 999-72-4
N,N'-dimethyl-3,3'-dithiodipropionamide

A: 26172-55-4
5-chloro-2-methyl-2H-isothiazol-3-one

B: 2682-20-4
2-methyl-3-isothiazolone

Conditions

Conditions	Yield
With thionyl chloride In 1,2-dichloro-ethane at 10℃; for 2h;	A 18% B 56%
With chlorine In ethyl acetate; acetonitrile at 5 - 10℃; for 1h; Solvent; Temperature; Overall yield = 85 percent;

: 999-72-4
N,N'-dimethyl-3,3'-dithiodipropionamide

A: 26172-55-4
5-chloro-2-methyl-2H-isothiazol-3-one

B: 26542-23-4
4,5-Dichloro-2-methyl-3(2H)-isothiazolone

C: 2682-20-4
2-methyl-3-isothiazolone

Conditions

Conditions	Yield
With thionyl chloride In 1,2-dichloro-ethane	A 34% B 8% C 44%

...Expand

: 614-45-9
tert-Butyl peroxybenzoate

: 1003-22-1
2-methyl-isothiazolidin-3-one

: 2682-20-4
2-methyl-3-isothiazolone

Conditions

Conditions	Yield
With copper(l) chloride In benzene for 4h; Heating;

: 1003-22-1
2-methyl-isothiazolidin-3-one

: 2682-20-4
2-methyl-3-isothiazolone

Conditions

Conditions	Yield
With sulfuryl dichloride In tetrachloromethane Ambient temperature;

: 3-methoxy-2-methyl-isothiazolium; fluorosulfate

: 2682-20-4
2-methyl-3-isothiazolone

Conditions

Conditions	Yield
With thiourea In methanol; dichloromethane	1.0 g (29%)

: 3-chloro-2-methyl-isothiazolium; fluorosulfate

: 2682-20-4
2-methyl-3-isothiazolone

Conditions

Conditions	Yield
	10.4 g (53%)

: 52334-99-3
N-methyl-3-mercaptopropionamide

A: 26172-55-4
5-chloro-2-methyl-2H-isothiazol-3-one

B: 2682-20-4
2-methyl-3-isothiazolone

Conditions

Conditions	Yield
With chlorine In N,N-dimethyl acetamide; chlorobenzene at 40 - 45℃; for 1h; Overall yield = 74 percent;
Stage #1: N-methyl-3-mercaptopropionamide With acetyl chloride In benzene at 25℃; for 0.666667h; Stage #2: With chlorine In benzene at 25℃; for 1h; Reagent/catalyst; Temperature; Solvent; Overall yield = 86.2 percent;

: 2682-20-4
2-methyl-3-isothiazolone

: 68449-61-6
3-Chlor-2-methylisothiazolium Chlorid (II)

Conditions

Conditions	Yield
With oxalyl dichloride In toluene at 80℃;	85%

: 2682-20-4
2-methyl-3-isothiazolone

: 2-methylisothiazol-3(2H)-one 1,1-dioxide

Conditions

Conditions	Yield
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 20 - 25℃; for 15h;	85%
With 3-chloro-benzenecarboperoxoic acid In dichloromethane at 30℃; for 17.5h;	85%

: uranyl nirate hexahydrate

: 2682-20-4
2-methyl-3-isothiazolone

: UO2(NO3)2(2-methylisothiazol-3(2H)-one)2

Conditions

Conditions	Yield
In ethanol at 20℃; for 2h;	71%

: 84278-98-8
pentaamminetrifluoromethanesulfonato ruthenium(III) trifluoromethanesulfonate

: 2682-20-4
2-methyl-3-isothiazolone

: [(2-methylisothiazol-3(2H)-one)pentaamminruthenium(III)](CF3SO3)3

Conditions

Conditions	Yield
In acetone for 0.166667h; Reflux; Microwave irradiation;	63%

: 629-05-0
n-octyne

: 2682-20-4
2-methyl-3-isothiazolone

A: (Z)-3-((E)-2-Chloro-oct-1-enylsulfanyl)-N-methyl-acrylamide

B: (Z)-3-{1-[1-Chloro-meth-(E)-ylidene]-heptylsulfanyl}-N-methyl-acrylamide

Conditions

Conditions	Yield
With hydrogenchloride at 80℃;	A n/a B 60%
With hydrogenchloride at 80℃; Yields of byproduct given;

...Expand

: 498-66-8
norborn-2-ene

: 2682-20-4
2-methyl-3-isothiazolone

: (Z)-3-((1R,2S,3S,4S)-3-Chloro-bicyclo[2.2.1]hept-2-ylsulfanyl)-N-methyl-acrylamide

Conditions

Conditions	Yield
With hydrogenchloride In chloroform-d1 at 80℃;	20%

: 34843-18-0
aquapentaammineruthenium(II) hexafluorophosphate

: 2682-20-4
2-methyl-3-isothiazolone

: (2-methylisothiazol-3(2H)-one)pentaamminruthenium(II)(PF6)2

Conditions

Conditions	Yield
In water at 50℃; for 0.25h; Inert atmosphere; Schlenk technique;	14%

: 10025-99-7
potassium tetrachloroplatinate(II)

: 14187-32-7
dibenzo-18-crown-6

: 2682-20-4
2-methyl-3-isothiazolone

: K(dibenzo-18-crown-6)[(2-methylisothiazol-3(2H)-one)PtCl3]

Conditions

Conditions	Yield
In chloroform; water at 20℃; for 72h;	9.6%

...Expand

: 115245-01-7
trifluoromethanesulfonatopentaamminecobalt(III) trifluoromethanesulfonate

: sodium perchlorate

: 7732-18-5
water

: 2682-20-4
2-methyl-3-isothiazolone

: (2-methylisothiazol-3(2H)-one)pentaamminecobalt(III)(ClO4)3*3H2O

Conditions

Conditions	Yield
Stage #1: trifluoromethanesulfonatopentaamminecobalt(III) trifluoromethanesulfonate; 2-methyl-3-isothiazolone In acetone for 0.333333h; Reflux; Microwave irradiation; Stage #2: sodium perchlorate; water at -0.16℃;	6.8%

...Expand

: 421-20-5
Methyl fluorosulfonate

: 2682-20-4
2-methyl-3-isothiazolone

: 3-methoxy-2-methyl-isothiazolium; fluorosulfate

: 2682-20-4
2-methyl-3-isothiazolone

: 64359-58-6
4,5-dibromo-2-methyl-isothiazol-3-one

Conditions

Conditions	Yield
(i) Br2, DMF, AcOEt, (ii) Br2; Multistep reaction;

: 2682-20-4
2-methyl-3-isothiazolone

: 26529-99-7
4-bromo-2-methyl-isothiazol-3-one

Conditions

Conditions	Yield
With bromine In 1,2-dichloro-ethane

: 2682-20-4
2-methyl-3-isothiazolone

: 26542-23-4
4,5-Dichloro-2-methyl-3(2H)-isothiazolone

Conditions

Conditions	Yield
With sulfuryl dichloride In ethyl acetate
With sulfuryl dichloride In ethyl acetate

: 2682-20-4
2-methyl-3-isothiazolone

: 68449-74-1
isothiazol-3-yl-methyl-amine

Conditions

Conditions	Yield
(i) POCl3, (ii) NH3, MeCN; Multistep reaction;
Stage #1: 2-methyl-3-isothiazolone With trichlorophosphate Stage #2: With ammonia In acetonitrile at 0 - 20℃;

: 75-66-1
2-methylpropan-2-thiol

: 2682-20-4
2-methyl-3-isothiazolone

: C8H15NOS2

Conditions

Conditions	Yield
In sodium hydroxide; acidic aq. solution at 26℃; pH=4; Kinetics;

: 26172-55-4
5-chloro-2-methyl-2H-isothiazol-3-one

: disodium hydrogen phosphate

ethylenediamine tetraacid disodium salt: ethylenediamine tetraacid disodium salt

: 2682-20-4
2-methyl-3-isothiazolone

: sodium phosphate

: 26530-20-1
2-octyl-isothiazol-3-one

Conditions

Conditions	Yield
With sodium chloride
With sodium chloride

...Expand

: potassium phosphate

: 26172-55-4
5-chloro-2-methyl-2H-isothiazol-3-one

: disodium hydrogen phosphate

: 2682-20-4
2-methyl-3-isothiazolone

: 26530-20-1
2-octyl-isothiazol-3-one

Conditions

Conditions	Yield
With potassium chloride; sodium chloride
With potassium chloride; sodium chloride

...Expand

: 26172-55-4
5-chloro-2-methyl-2H-isothiazol-3-one

: disodium hydrogen phosphate

: 2682-20-4
2-methyl-3-isothiazolone

: sodium phosphate

: 26530-20-1
2-octyl-isothiazol-3-one

Conditions

Conditions	Yield
With sodium chloride
With sodium chloride

...Expand

2-Methyl-4-Isothiazolin-3-one Consensus Reports

EPA FIFRA 1988 pesticide subject to registration or re-registration.

2-Methyl-4-Isothiazolin-3-one Specification

The 2-Methyl-4-Isothiazolin-3-one, with the CAS registry number 2682-20-4, is also known as 2-Methyl-3-isothiazolone; 2-Methylisothiazol-3-one; Methyl-3(2H)-isothiazolone.It belongs to the product organic raw material. Its EINECS number is 220-239-6. This chemical's molecular formula is C₄H₅NOS and molecular weight is 115.15.What's more,Its systematic name is 2-Methyl-4-Isothiazolin-3-one. The 2-Methyl-4-Isothiazolin-3-one is a powerful biocide and preservative within the group of isothiazolinones,used in shampoos and body care products.

Physical properties about 2-Methyl-4-Isothiazolin-3-one are:(1)ACD/LogP: 0.119; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.12; (4)ACD/LogD (pH 7.4): 0.12; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 27.64; (8)ACD/KOC (pH 7.4): 27.64; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Index of Refraction: 1.589; (13)Molar Refractivity: 30.006 cm³; (14)Molar Volume: 89.04 cm³; (15)Surface Tension: 46.1279983520508 dyne/cm; (16)Density: 1.293 g/cm³; (17)Flash Point: 64.333 °C; (18)Enthalpy of Vaporization: 41.901 kJ/mol.

2-Methyl-4-Isothiazolin-3-one may cause damage to health. please be cautious about it as the following:(1)Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment; (2)Very Toxic to aquatic organisms, may cause long-term adverse effects in the aquatic environment ; (3)Causes burns; (4)May cause sensitization by skin contact ; (5)May cause long-term adverse effects in the aquatic environment; (6)Wear suitable protective clothing, gloves and eye/face protection; (7)Avoid contact with skin; (8)In case of contact with eyes, rinse immediately with plenty of water and seek medical advice; (9)In case of accident or if you feel unwell, seek medical advice immediately (show label where possible); (10)This material and/or its container must be disposed of as hazardous waste; (11)Avoid release to the environment. Refer to special instructions safety data sheet.

You can still convert the following datas into molecular structure:
(1)SMILES:O=C1/C=C\SN1C;
(2)Std. InChI:InChI=1S/C4H5NOS/c1-5-4(6)2-3-7-5/h2-3H,1H3;
(3)Std. InChIKey:BEGLCMHJXHIJLR-UHFFFAOYSA-N.

Product Name

2-Methyl-4-Isothiazolin-3-one

Synthetic route

2-Methyl-4-Isothiazolin-3-one Consensus Reports

2-Methyl-4-Isothiazolin-3-one Specification

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