(2R,3S)-2-(2,4-ジフルオロフェニル)-3-メチル-2-[(1H-1,2,4-トリアゾール-1-イル)メチル]オキシラン

1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-

HCID 10131191

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 127000-90-2
標準SMILES: C[C@@H]1O[C@@]1(Cn1cncn1)c1ccc(F)cc1F
InChIKey: QANJLSHZDUOBBP-QPUJVOFHSA-N
分子式: C12H11F2N3O
平均分子量: 251.23 g/mol
単同位体質量: 251.08701831

名称と識別子

優先名称: 1-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-
IUPAC: 1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole
現地名: (2R,3S)-2-(2,4-ジフルオロフェニル)-3-メチル-2-[(1H-1,2,4-トリアゾール-1-イル)メチル]オキシラン
英語名: 1. 1-(((2R, 3S)-2-(2,4-difluorophenyl)-3-Methyloxiran-2-yl) Methyl)-1H-1,2,4-triazole
分子式: C12H11F2N3O
分子量: 251.23

名称と別名

127000-90-21-(((2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole1-{[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl}-1H-1,2,4-triazoleD1JO8189W71H-1,2,4-Triazole, 1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiranyl]methyl]-UNII-D1JO8189W71-((2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl)methyl)-1H-1,2,4-triazole, (2R-cis)-1H-1,2,4-Triazole, 1-((2-(2,4-difluorophenyl)-3-methyloxiranyl)methyl)-, (2R-cis)-1H-1,2,4-Triazole, 1-(((2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiranyl)methyl)-1-[[(2R,3S)-2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl]methyl]-1H-1,2,4-triazoleRefChem:196877132563-77-0

名称をさらに表示

(2R,3S)-2-(2,4-ジフルオロフェニル)-3-メチル-2-[(1H-1,2,4-トリアゾール-1-イル)メチル]オキシラン(2R,3S)-2-(2,4-Difluorophenyl)-3-methyl-[(1H-1,2,4-triazol-1-yl)methyl]oxirane1-(((2R,3S)-2-(2,4-DIFLUOROPHENYL)-3-METHYLOXIRAN-2-YL) METHYL)-1H-1,2,4-TRIAZOLEC12H1F2N3O(2R,3S)-2-(Efinaconazole intEfinaconazole Impurity JEfluconazole impurity 421. 1-(((2R, 3S)-2-(2,4-difluorophe1. 1-(((2R, 3S)-2-(2,4-difluorophenyl)-3-Methyloxiran-2-yl)1-(((2R,3S)-2-(2,4-Difluorophenyl)-3-methyloxiran-2-yl) meth...

MFCD098338671. 1-(((2R, 3S)-2-(2,4-difluorophenyl)-3-Methyloxiran-2-yl) Methyl)-1H-1,2,4-triazole1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-methyloxiran-2-yl]methyl]-1,2,4-triazole1-[[(2R,3S)-2-(2,4-difluorophenyl)-3-Methyloxiranyl]Methyl]-1H-1,2,4-Triazole(2R,3S)-2-(2,4-difluorophenyl)-3-methyl-2-[(1H-1,2,4-triazole-1-yl)methyl]oxiraneC12H11F2N3Orel-1-(((2R,3S)-2-(2,4-DIFLUOROPHENYL)-3-METHYLOXIRAN-2-YL)METHYL)-1H-1,2,4-TRIAZOLEQANJLSHZDUOBBP-QPUJVOFHSA-N

データベース識別子

CAS: 127000-90-2
PubChem CID: 10131191
UNII: D1JO8189W7
EC Number: 806-540-0
Nikkaji: J424.587C

物性

構造計算による物性

XLogP: 1.5
極性表面積: 43.2 Å²
水素結合供与体数: 0
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 18
形式電荷: 0
複雑度: 320

物理化学的性質

沸点: 371.6 · 371.6±52.0 °C(Predicted)
比重(密度): 1.41 · 1.41±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Storage temp. 2-8°C
溶解性: Chloroform (Sparingly), Methanol (Sparingly)
酸解離定数(Pka): 2.75 · 2.75±0.10(Predicted)
外見: Solid
色: White to Off-White
安定性: Light Sensitive
InChI: InChI=1S/C12H11F2N3O/c1-8-12(18-8,5-17-7-15-6-16-17)10-3-2-9(13)4-11(10)14/h2-4,6-8H,5H2,1H3/t8-,12+/m0/s1
InChIKey: QANJLSHZDUOBBP-QPUJVOFHSA-N
SMILES: N1(C[C@]2(C3=CC=C(F)C=C3F)[C@H](C)O2)C=NC=N1

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (66.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (66.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 3 reports by companies.；There is 1 notification provided by 2 of 3 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)；Eye Irrit. 2 (66.7%)；STOT SE 3 (66.7%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

応用分野

使用1-[[(2R,3S)-2-(2,4-Difluorophenyl)-3-methyloxiranyl]methyl]-1H-1,2,4-triazole is a useful intermediate for the synthesis of sulfur-containing antifungal azoles was synthesized.