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2-Methyl-4-Isothiazolin-3-one
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Name

2-Methyl-4-Isothiazolin-3-one

 EINECS 220-239-6
CAS No. 2682-20-4 Density 1.293 g/cm3
PSA 50.24000 LogP 0.44680
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 Molecular Structure of 2682-20-4 (2-Methyl-4-Isothiazolin-3-one) Hazard Symbols CorrosiveC, DangerousN
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;

Article Data 36

2-Methyl-4-Isothiazolin-3-one Synthetic route

77052-39-2

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

2682-20-4

2-methyl-3-isothiazolone

Conditions
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
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
ConditionsYield
With thionyl chloride In 1,2-dichloro-ethaneA 34%
B 8%
C 44%
614-45-9

tert-Butyl peroxybenzoate

1003-22-1

2-methyl-isothiazolidin-3-one

2682-20-4

2-methyl-3-isothiazolone

Conditions
ConditionsYield
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
ConditionsYield
With sulfuryl dichloride In tetrachloromethane Ambient temperature;

3-methoxy-2-methyl-isothiazolium; fluorosulfate

2682-20-4

2-methyl-3-isothiazolone

Conditions
ConditionsYield
With thiourea In methanol; dichloromethane1.0 g (29%)

3-chloro-2-methyl-isothiazolium; fluorosulfate

2682-20-4

2-methyl-3-isothiazolone

Conditions
ConditionsYield
10.4 g (53%)

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.

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