CAS 124236-37-9 5-Trifluoromethyl-pyridine-2-carboxylic acid methyl ester (HCID 18996919)

基本情報

CAS: 124236-37-9
標準SMILES: COC(=O)c1ccc(C(F)(F)F)cn1
InChIKey: CHRQADSGOKVKER-UHFFFAOYSA-N
分子式: C8H6F3NO2
平均分子量: 205.13 g/mol
単同位体質量: 205.03506292

名称と識別子

優先名称: 5-Trifluoromethyl-pyridine-2-carboxylic acid methyl ester
IUPAC: methyl 5-(trifluoromethyl)pyridine-2-carboxylate
現地名: 5-トリフルオロメチル-ピリジン-2-カルボン酸メチルエステル
英語名: 5-Trifluoromethyl-pyridine-2-carboxylic acid methyl ester
分子式: C8H6F3NO2
分子量: 205.13

名称と別名

5-Trifluoromethyl-pyridine-2-carboxylic acid methyl esterRefChem:537989675-787-2124236-37-9methyl 5-(trifluoromethyl)picolinateMethyl 5-(trifluoromethyl)pyridine-2-carboxylate2-Pyridinecarboxylic acid, 5-(trifluoromethyl)-, methyl esterMFCD08741523Methyl5-(trifluoromethyl)picolinateMethyl 5-(Trifluoromethyl)-2-Pyridinecarboxylate5-TRIFLUOROMETHYL-PYRIDINE-2-CARBOXYLICACIDMETHYLESTERAC-27889

名称をさらに表示

5-トリフルオロメチル-ピリジン-2-カルボン酸メチルエステルMETHYL 5-(TRIFLUOROMETHYL)PYRIDIN-CARBOXYLATEmethyl 5-trifluoromethyl-2-pyridinecarboxylateMethyl 3-(trifluoroMethyl)-5-pyridinecarboxylatemethyl 5-(trifluoromethyl)pyridine-2-carboxylate - [M3501]2-Pyridinecarboxylic acid,5-(trifluoromethyl)-,methyl ester5-TRIFLUOROMETHYL-PYRIDINE-2-CARBOXYLICACIDMETHYLESTER ISO 9001：2015 REACH

SY022681SCHEMBL472553SCHEMBL30397090DTXSID50597233SBB093433AKOS005255958AB48792CS-W015384

データベース識別子

CAS: 124236-37-9
PubChem CID: 18996919
DTXSID: DTXSID50597233
EC Number: 675-787-2

物性

構造計算による物性

XLogP: 1.9
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: 2
重原子数: 14
形式電荷: 0
複雑度: 217

物理化学的性質

沸点: 248 · 248.0±40.0 °C(Predicted)
比重(密度): 1.331 · 1.331±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
外見: solid
酸解離定数(Pka): -0.73 · -0.73±0.10(Predicted)
InChI: InChI=1S/C8H6F3NO2/c1-14-7(13)6-3-2-5(4-12-6)8(9,10)11/h2-4H,1H3
InChIKey: CHRQADSGOKVKER-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=C(C(F)(F)F)C=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P305+P354+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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (25%)

安全データ

wgk: 3
hs_code: 2933399990
risk_code: 22-41
hazard_code: Xi,Xn
safety_code: 26-39
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野 · 1 件

使用5-Trifluoromethyl-pyridine-2-carboxylic acid methyl ester is a pharmaceutical intermediate for naphthoquinone derivatives used in the treatment of oxidative stress disorders, modulators of cystic fibrosis transmembrane conductance modulators.