3-(chloroMethyl)-4-Methyl-1H-1,2,4-triazol-5(4H)-one

Application

Product Name: 3-(chloroMethyl)-4-Methyl-1H-1,2,4-triazol-5(4H)-one
CAS No.: 1338226-21-3
Chemical Name: 3-(chloroMethyl)-4-Methyl-1H-1,2,4-triazol-5(4H)-one
Synonyms: CB62721109;-4-methyl-1H-1,2,4-triazol-5(4H);3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one;5-(chloromethyl)-4-methyl-2H-1,2,4-triazol-3(4H)-one;3-(chloroMethyl)-4-Methyl-1H-1,2,4-triazol-5(4H)-one;5-(chloromethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one;3-(chloromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one;5-(Chloromethyl)-2,4-dihydro-4-methyl -3H-1,2,4-triazol-3-one;3H-1,2,4-Triazol-3-one, 5-(chloromethyl)-2,4-dihydro-4-methyl-
CBNumber: CB62721109
Molecular Formula: C4H6ClN3O
Formula Weight: 147.56
MOL File: 1338226-21-3.mol

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3-(chloroMethyl)-4-Methyl-1H-1,2,4-triazol-5(4H)-one Property

Density: 1.56±0.1 g/cm3(Predicted)
storage temp.: under inert gas (nitrogen or Argon) at 2-8°C
pka: 7.88±0.20(Predicted)
Appearance: White to light yellow Solid
InChI: InChI=1S/C4H6ClN3O/c1-8-3(2-5)6-7-4(8)9/h2H2,1H3,(H,7,9)
InChIKey: FFJXSRWDORQRPQ-UHFFFAOYSA-N
SMILES: N1=C(CCl)N(C)C(=O)N1

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Safety

RIDADR: UN1759
HS Code: 2933998090

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Hazard and Precautionary Statements (GHS)

Symbol(GHS)

Signal word

Warning

Hazard statements

H315Causes skin irritation

H319Causes serious eye irritation

H335May cause respiratory irritation

Precautionary statements

P280Wear protective gloves/protective clothing/eye protection/face protection.

P301+P312IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.

P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

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N-Bromosuccinimide Price

TRC

Product number: C597558
Product name: 3-(Chloromethyl)-4-methyl-1H-1,2,4-triazol-5(4H)-one
Packaging: 10mg
Price: $45
Updated: 2021/12/16

Apolloscientific

Product number: OR41033
Product name: 3-(Chloromethyl)-4-methyl-1H-1,2,4-triazol-5(4H)-one
Purity: 98%
Packaging: 250mg
Price: $111
Updated: 2021/12/16

Apolloscientific

Product number: OR41033
Product name: 3-(Chloromethyl)-4-methyl-1H-1,2,4-triazol-5(4H)-one
Purity: 98%
Packaging: 1g
Price: $276
Updated: 2021/12/16

Crysdot

Product number: CD11292072
Product name: 3-(Chloromethyl)-4-methyl-1H-1,2,4-triazol-5(4H)-one
Purity: 95+%
Packaging: 1g
Price: $305
Updated: 2021/12/16

Ambeed

Product number: A337451
Product name: 3-(Chloromethyl)-4-methyl-1H-1,2,4-triazol-5(4H)-one
Purity: 95+%
Packaging: 5g
Price: $323
Updated: 2021/12/16

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3-(chloroMethyl)-4-Methyl-1H-1,2,4-triazol-5(4H)-one Chemical Properties,Usage,Production

Application

5-(chloromethyl)-4-methyl-2H-1,2,4-thiazolyl-3(4H)-one is a ketone organic compound used as a pharmaceutical intermediate.

Synthesis

1182358-83-3

1338226-21-3

The general procedure for the synthesis of 3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5(4H)-one from 3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazol-5(4H)-one was as follows: 3-(hydroxymethyl)-4-methyl-1H-1,2,4-triazol-5(4H)-one (1.638 kg, 68 wt%. 8.625 mol) and N-methylpyrrolidone (8.9 L) were added to a 30 L reaction vessel to form a suspension. The suspension was aged at room temperature for 10 hours. Subsequently, the slurry was cooled to 2 °C, filtered through a 4 L sintered glass funnel and the filter cake (mainly composed of NaCl) was washed with N-methylpyrrolidone (2.23 L). The water content of the combined filtrate and wash solution was determined to be 5750 μg/mL.The resulting solution was transferred to a 75 L flask equipped with a 2 N NaOH scrubber to capture the off-gas generated during the reaction. Thionyl chloride (0.795 L, 10.89 mol) was added slowly over a period of 1 h and the reaction temperature was raised to 35 °C. The reaction was carried out by HPLC analysis. The reaction process was confirmed by HPLC analysis and it was found that additional addition of thionyl chloride (0.064 L, 0.878 mol) was required to achieve complete conversion. Subsequently, the reaction solution was warmed up to 50 °C and degassed under 60 torr vacuum (via a 2 N NaOH scrubber) while a slight jet of nitrogen was passed at a flow rate of 4 L/min. The degassing process was continued for 10 h until the sulfur dioxide content of the solution was less than 5 mg/mL as determined by quantitative GC/MS.Eventually, a tan solution of 3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5(4H)-one in N-methylpyrrolidone was obtained, with a total weight of 13.0 kg, and the content was determined to be 9.63 wt%, which was calculated as a product of 1.256 kg in 97% yield.

References

[1] Patent: WO2014/89140, 2014, A1. Location in patent: Page/Page column 23; 25-26
[2] Patent: WO2015/84763, 2015, A2. Location in patent: Page/Page column 18; 19
[3] Patent: US2011/245296, 2011, A1. Location in patent: Page/Page column 26
[4] Organic Letters, 2015, vol. 17, # 6, p. 1353 - 1356
[5] Journal of Mass Spectrometry, 2016, vol. 51, # 10, p. 959 - 968

3-(chloroMethyl)-4-Methyl-1H-1,2,4-triazol-5(4H)-one Preparation Products And Raw materials

Raw materials

Preparation Products

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3-(chloroMethyl)-4-Methyl-1H-1,2,4-triazol-5(4H)-one Suppliers

China 71 India 3 United States 3 Global 77

Changzhou Xuanye Technology Co., Ltd

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View Lastest Price from 3-(chloroMethyl)-4-Methyl-1H-1,2,4-triazol-5(4H)-one manufacturers

Career Henan Chemical Co

Product: 3-(chloroMethyl)-4-Methyl-1H-1,2,4-triazol-5(4H)-one 1338226-21-3
Price: US $1.00/kg
Min. Order: 1kg
Purity: 95%-99%
Supply Ability: 100kg
Release date: 2018-12-20

1338226-21-3, 3-(chloroMethyl)-4-Methyl-1H-1,2,4-triazol-5(4H)-oneRelated Search:

3-(chloroMethyl)-4-Methyl-1H-1,2,4-triazol-5(4H)-one

5-(Chloromethyl)-2,4-dihydro-4-methyl -3H-1,2,4-triazol-3-one

5-(chloromethyl)-4-methyl-2H-1,2,4-triazol-3(4H)-one

3-(chloromethyl)-4-methyl-4,5-dihydro-1H-1,2,4-triazol-5-one

3H-1,2,4-Triazol-3-one, 5-(chloromethyl)-2,4-dihydro-4-methyl-

5-(chloromethyl)-4-methyl-2,4-dihydro-3H-1,2,4-triazol-3-one

-4-methyl-1H-1,2,4-triazol-5(4H)

3-(chloromethyl)-4-methyl-1H-1,2,4-triazol-5-one

CB62721109

1338226-21-3