Ethyl 4-chloro-6-(trifluoromethyl)quinoline-3-carboxylate

HCID 4322147CAS 193827-69-9

基本情報

標準SMILES: CCOC(=O)c1cnc2ccc(C(F)(F)F)cc2c1Cl
InChIKey: NYDXGDQZPDDDMR-UHFFFAOYSA-N
分子式: C13H9ClF3NO2
平均分子量: 303.66 g/mol
単同位体質量: 303.0273907

名称と識別子

優先名称: Ethyl 4-chloro-6-(trifluoromethyl)quinoline-3-carboxylate
IUPAC: ethyl 4-chloro-6-(trifluoromethyl)quinoline-3-carboxylate
英語名: Ethyl 4-chloro-6-(trifluoromethyl)-3-quinolinecarboxylate
分子式: C13H9ClF3NO2
分子量: 303.66

名称と別名

Ethyl 4-chloro-6-(trifluoromethyl)quinoline-3-carboxylate193827-69-9MFCD00173370ethyl 4-chloro-6-(trifluoromethyl)-3-quinolinecarboxylate4-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid ethyl esterSCHEMBL649687DTXSID40401916ETHYL4-CHLORO-6-(TRIFLUOROMETHYL)QUINOLINE-3-CARBOXYLATEAC5122AKOS005097192SB72414SY035690

名称をさらに表示

4-chloro-6-(trifluoromethyl)quinoline-3-carboxylic acid3-Quinolinecarboxylic acid, 4-chloro-6-(trifluoromethyl)-, ethyl ester

CS-02146326J-004EN300-185474584-chloro-3-ethoxycarbonyl-6-trifluoromethylquinolineEthyl 4-chloro-6-trifluoromethyl-quinoline-3-carboxylate4-Chloro-6-trifluoromethyl-quinoline-3-carboxylic acid ethyl ester

データベース識別子

CAS: 193827-69-9
PubChem CID: 4322147
DTXSID: DTXSID40401916
EC Number: 117-470-9

物性

構造計算による物性

XLogP: 3.9
極性表面積: 39.2 Å²
水素結合供与体数: 0
水素結合受容体数: 6
回転可能結合数: 3
重原子数: 20
形式電荷: 0
複雑度: 364

物理化学的性質

沸点: 338.7 · 338.7±37.0 °C(Predicted)
比重(密度): 1.401 · 1.401±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 0.67 · 0.67±0.27(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.