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| CAS No.: | 2682-20-4 |
|---|---|
| Name: | 2-Methyl-4-Isothiazolin-3-one |
| Article Data: | 36 |
| Cas Database | |
| Molecular Structure: | |
|
|
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| Formula: | C4H5NOS |
| Molecular Weight: | 115.156 |
| 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; |
| EINECS: | 220-239-6 |
| Density: | 1.293 g/cm3 |
| Melting Point: | 254-256 °C(lit.) |
| Boiling Point: | 182.8 °C at 760 mmHg |
| Flash Point: | 64.3 °C |
| Solubility: | N/A |
| Appearance: | White to yellow powder |
| Hazard Symbols: |
 C,  N
|
| Risk Codes: | 50/53-50-43-34-20/21/22 |
| Safety: | 60-61-36/37/39-26-24-45 |
| Transport Information: | UN 3077 9/PG 3 |
| PSA: | 50.24000 |
| LogP: | 0.44680 |
5-(4-Methoxy-benzoyl)-2-methyl-isothiazol-3-one
2-methyl-3-isothiazolone
| Conditions | Yield |
|---|---|
| With sodium hydroxide In benzene Ambient temperature; | 100% |
| 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 |
| Conditions | Yield |
|---|---|
| With copper (I) fluoride In chlorobenzene at 130℃; for 24h; Schlenk technique; Inert atmosphere; | 80% |
(Z)-3-(benzylsulfinyl)-N-methylpropenamide
2-methyl-3-isothiazolone
| Conditions | Yield |
|---|---|
| With trichloroacetic acid anhydride In dichloromethane 1.) 0 deg C, 1 h, 2.) room temperature, 2 h; | 66% |
N,N'-dimethyl-3,3'-dithiodipropionamide
A
5-chloro-2-methyl-2H-isothiazol-3-one
B
2-methyl-3-isothiazolone
| 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; |
N,N'-dimethyl-3,3'-dithiodipropionamide
A
5-chloro-2-methyl-2H-isothiazol-3-one
B
4,5-Dichloro-2-methyl-3(2H)-isothiazolone
C
2-methyl-3-isothiazolone
| Conditions | Yield |
|---|---|
| With thionyl chloride In 1,2-dichloro-ethane | A 34% B 8% C 44% |
tert-Butyl peroxybenzoate
2-methyl-isothiazolidin-3-one
2-methyl-3-isothiazolone
| Conditions | Yield |
|---|---|
| With copper(l) chloride In benzene for 4h; Heating; |
| Conditions | Yield |
|---|---|
| With sulfuryl dichloride In tetrachloromethane Ambient temperature; |
2-methyl-3-isothiazolone
| Conditions | Yield |
|---|---|
| With thiourea In methanol; dichloromethane | 1.0 g (29%) |
2-methyl-3-isothiazolone
| Conditions | Yield |
|---|---|
| 10.4 g (53%) |
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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.
