CAS 387350-39-2 5-(Aminomethyl)-2-(trifluoromethyl)pyridine (HCID 2737718)

基本情報

CAS: 387350-39-2
標準SMILES: NCc1ccc(C(F)(F)F)nc1
InChIKey: XPXVAYGVYBQKDE-UHFFFAOYSA-N
分子式: C7H7F3N2
平均分子量: 176.14 g/mol
単同位体質量: 176.05613288

名称と識別子

優先名称: 5-(Aminomethyl)-2-(trifluoromethyl)pyridine
IUPAC: [6-(trifluoromethyl)-3-pyridinyl]methanamine
現地名: 3-アミノメチル-6-(トリフルオロメチル)ピリジン
英語名: 3-AMINOMETHYL-6-(TRIFLUOROMETHYL)PYRIDINE
分子式: C7H7F3N2
分子量: 176.14

名称と別名

5-(aminomethyl)-2-(trifluoromethyl)pyridineRefChem:530644671-088-1387350-39-23-(aminomethyl)-6-(trifluoromethyl)pyridine3-Aminomethyl-6-(trifluoromethyl)pyridine[6-(trifluoromethyl)pyridin-3-yl]methanamine5-aminomethyl-2-(trifluoromethyl)pyridine(6-(trifluoromethyl)pyridin-3-yl)methanamine3-Pyridinemethanamine, 6-(trifluoromethyl)-MFCD01862649[6-(trifluoromethyl)-3-pyridyl]methylamine

名称をさらに表示

3-アミノメチル-6-(トリフルオロメチル)ピリジンDesvenlafaxine Succinate Acid6-(trifluoromethyl)-3-Pyridinemethanamine6-(trifluoromethyl)pyridine-3-ylmethylamine3-(Aminomethyl)-6-(trifluoromethyl)pyridineHCl5-(Aminomethyl)-2-(trifluoromethyl)pyridine96%C-(6-TrifluoroMethyl-pyridin-3-yl)-MethylaMine

6-trifluoromethylpyrid-3-ylmethyl amine[6-(trifluoromethyl)-3-pyridyl]methanamine[6-(trifluoromethyl)pyridin-3-yl]methylamine([6-(trifluoromethyl)pyridin-3-yl]methyl)amine1-[6-(trifluoromethyl)pyridin-3-yl]methanamineSCHEMBL40545SCHEMBL317731SCHEMBL29404783

データベース識別子

CAS: 387350-39-2
PubChem CID: 2737718
DTXSID: DTXSID10372225
EC Number: 671-088-1

物性

構造計算による物性

XLogP: 0.6
極性表面積: 38.9 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 1
重原子数: 12
形式電荷: 0
複雑度: 146

物理化学的性質

沸点: 62 · 62-64°C/0.5mm
比重(密度): 1.293 · 1.293±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
酸解離定数(Pka): 7.85 · 7.85±0.29(Predicted)
外見: liquid
色: Clear, almost colourless
InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6-2-1-5(3-11)4-12-6/h1-2,4H,3,11H2
InChIKey: XPXVAYGVYBQKDE-UHFFFAOYSA-N
SMILES: C1=NC(C(F)(F)F)=CC=C1CN

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (33.3%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.