1-(((2R,3S)-2-(2,5-difluorophenyl)-3-Methyloxiran-2-yl)Methyl)-1H-1,2,4-triazole

CAS NO.：241479-73-2
Empirical Formula: C12H11F2N3O
Molecular Weight: 251.23
MDL number: MFCD30343823
SAFETY DATA SHEET (SDS)
Update Date: 2023-09-22 16:19:45

What is 1-(((2R,3S)-2-(2,5-difluorophenyl)-3-Methyloxiran-2-yl)Methyl)-1H-1,2,4-triazole?

Chemical properties

1-(((2R,3S)-2-(2,5-difluorophenyl)-3-Methyloxiran-2-yl)Methyl)-1H-1,2,4-triazole, also known as (2R,3S)-2-(2,5-Difluorophenyl)-3-methyl-[(1H-1,2,4-triazol-1-yl)methyl]oxirane, is a off white or white powder.

Preparation

(2R, 3R)-2-(2,5-Difluoro-phenyl)-1-[1 ,2,4]-triazol-1-yl-butane-2,3-diol (324 mg, 1.20 mmol) is dissolved in methylene chloride (13 ml) and then triethylamine (0.59 ml, 4.2.mmol) is added to the reaction mixture. The reaction mixture is cooled to 0 ℃ and methane sulfonyl chloride (0.21 ml, 2.72 mmol) dissolved in methylene chloride (4 ml) is added. After 4 hours, sodium hydroxide solution (0.98 ml) is added and the reaction mixture is stirred at room temperature overnight. Finally, 1-(((2R,3S)-2-(2,5-difluorophenyl)-3-Methyloxiran-2-yl)Methyl)-1H-1,2,4-triazole was obtained through purification.

Properties of 1-(((2R,3S)-2-(2,5-difluorophenyl)-3-Methyloxiran-2-yl)Methyl)-1H-1,2,4-triazole

Boiling point:	386.5±52.0 °C(Predicted)
Density	1.41±0.1 g/cm3(Predicted)
pka	2.75±0.10(Predicted)
InChI	InChI=1S/C12H11F2N3O/c1-8-12(18-8,5-17-7-15-6-16-17)10-4-9(13)2-3-11(10)14/h2-4,6-8H,5H2,1H3/t8-,12+/m0/s1

Safety information for 1-(((2R,3S)-2-(2,5-difluorophenyl)-3-Methyloxiran-2-yl)Methyl)-1H-1,2,4-triazole

Signal word	Warning
Pictogram(s)	Exclamation Mark Irritant GHS07
GHS Hazard Statements	H302:Acute toxicity,oral H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes	P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P280:Wear protective gloves/protective clothing/eye protection/face protection. P301+P312:IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.

Computed Descriptors for 1-(((2R,3S)-2-(2,5-difluorophenyl)-3-Methyloxiran-2-yl)Methyl)-1H-1,2,4-triazole

InChIKey	QYOWWJNQQPRWCO-QPUJVOFHSA-N
SMILES	N1(C[C@]2(C3=CC(F)=CC=C3F)[C@H](C)O2)C=NC=N1

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product: 1-[[(2R,3S)-2-(2,5-Difluorophenyl)-3-methyloxiranyl]methyl]-1H-1,2,4-Triazole 98%

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