4-メチル-2-[4-(トリフルオロメチル)フェニル]-1,3-チアゾール-5-カルボン酸エチル

4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid ethyl ester

HCID 2737210

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 175277-03-9
標準SMILES: CCOC(=O)c1sc(-c2ccc(C(F)(F)F)cc2)nc1C
InChIKey: LPIXRQSYBTUXOQ-UHFFFAOYSA-N
分子式: C14H12F3NO2S
平均分子量: 315.31 g/mol
単同位体質量: 315.05408428

名称と識別子

優先名称: 4-Methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid ethyl ester
IUPAC: ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
現地名: 4-メチル-2-[4-(トリフルオロメチル)フェニル]-1,3-チアゾール-5-カルボン酸エチル
英語名: Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylate
分子式: C14H12F3NO2S
分子量: 315.31

名称と別名

4-methyl-2-(4-trifluoromethyl-phenyl)-thiazole-5-carboxylic acid ethyl esterRefChem:525066671-921-9175277-03-9ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylateethyl 4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylateethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylateMFCD000681044-Methyl-2-(4-trifluoromethylphenyl)thiazole-5-carboxylic Acid Ethyl Ester5-thiazolecarboxylic acid, 4-methyl-2-[4-(trifluoromethyl)phenyl]-, ethyl esterEthyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-thiazole-5-carboxylateF11451

名称をさらに表示

4-メチル-2-[4-(トリフルオロメチル)フェニル]-1,3-チアゾール-5-カルボン酸エチル4‐メチル‐2‐[4‐(トリフルオロメチル)フェニル]‐1,3‐チアゾール‐5‐カルボン酸エチル4-メチル-2-(4-トリフルオロメチルフェニル)チアゾール-5-カルボン酸エチルエステルBUTTPARK 43\57-60Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]-5-Thiazolecarboxylicacid,4-Methyl-2-[4-(TrifluEthylmethyltrifluoromethylphenylthiazolecarboxylateEthyl 4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carbo...Ethyl 2-[4-(trifluoromethyl)phenyl]-4-methyl thiazole-5-carboxylateEthyl4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylate97%Ethyl 4-methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylate 97%

1W-0211Ethyl 4-Methyl-2-[4-(trifluoromethyl)phenyl]thiazole-5-carboxylate;ethyl 4-methyl-2-(4-(trifluoromethyl)phenyl)-1,3-thiazole-5-carboxylateAMY1625A3887SCHEMBL2886858DTXSID10371915ethyl4-methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylate

データベース識別子

CAS: 175277-03-9
PubChem CID: 2737210
DTXSID: DTXSID10371915
EC Number: 671-921-9
Nikkaji: J2.566.164H

物性

構造計算による物性

XLogP: 4.5
極性表面積: 67.4 Å²
水素結合供与体数: 0
水素結合受容体数: 7
回転可能結合数: 4
重原子数: 21
形式電荷: 0
複雑度: 370

物理化学的性質

融点: 87 °C · 87 °C
沸点: 374.6 · 374.6±52.0 °C(Predicted)
比重(密度): 1.305 · 1.305±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 個体
酸解離定数(Pka): 0.48 · 0.48±0.10(Predicted)
色: ライトグレー
InChI: InChI=1S/C14H12F3NO2S/c1-3-20-13(19)11-8(2)18-12(21-11)9-4-6-10(7-5-9)14(15,16)17/h4-7H,3H2,1-2H3
InChIKey: LPIXRQSYBTUXOQ-UHFFFAOYSA-N
SMILES: S1C(C(OCC)=O)=C(C)N=C1C1=CC=C(C(F)(F)F)C=C1
CAS データベース: 175277 · 175277-03-9(CAS DataBase Reference)

化学的性質

化学的特性Light Brown Solid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302+H312+H332 (50%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.