CAS 131747-62-1 3-(Trifluoromethyl)pyridine-2-carboxaldehyde (HCID 14761470)

基本情報

CAS: 131747-62-1
標準SMILES: O=Cc1ncccc1C(F)(F)F
InChIKey: FIIIEUQXYKDPRD-UHFFFAOYSA-N
分子式: C7H4F3NO
平均分子量: 175.11 g/mol
単同位体質量: 175.02449841

名称と識別子

優先名称: 3-(Trifluoromethyl)pyridine-2-carboxaldehyde
IUPAC: 3-(trifluoromethyl)pyridine-2-carbaldehyde
現地名: 3-(トリフルオロメチル)ピリジン-2-カルボキシアルデヒド
英語名: 3-Trifluoromethyl-2-formylpyridine
分子式: C7H4F3NO
分子量: 175.11

名称と別名

131747-62-13-(Trifluoromethyl)pyridine-2-carboxaldehydeRefChem:496424812-072-83-(trifluoromethyl)pyridine-2-carbaldehyde3-Trifluoromethyl-2-formylpyridine3-(Trifluoromethyl)picolinaldehydeMFCD073753872-Pyridinecarboxaldehyde, 3-(trifluoromethyl)-3-(Trifluoromethyl)-2-formylpyridine3-trifluoromethyl-pyridine-2-carbaldehyde2-Pyridinecarboxaldehyde,3-(trifluoromethyl)-

名称をさらに表示

3-(トリフルオロメチル)ピリジン-2-カルボキシアルデヒド3-(Trifluoromethyl)-pyridin-2-carbaldehyde3-(Trifluoromethyl)-2-pyridinecarbaldehyde3-Trifluoromethyl-2-pyridinecarboxaldehyde3-(TRIFLUOROMETHYL)-2-PYRIDINECARBOXYALDEHYDE

SCHEMBL586118SCHEMBL969563DTXSID50563711JLQYOMNFAHCGJO-UHFFFAOYSA-N3-(trifluoromethyl) picolinaldehyde2-Pyridinecarboxaldehyde, 3-(trifluSBB065483AKOS005063759

データベース識別子

CAS: 131747-62-1
PubChem CID: 14761470
DTXSID: DTXSID50563711
EC Number: 812-072-8

物性

構造計算による物性

XLogP: 1.5
極性表面積: 30 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: 1
重原子数: 12
形式電荷: 0
複雑度: 169

物理化学的性質

沸点: 200 · 200.0±40.0 °C(Predicted)
比重(密度): 1.369 · 1.369±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): 0.65 · 0.65±0.10(Predicted)
InChI: InChI=1S/C7H4F3NO/c8-7(9,10)5-2-1-3-11-6(5)4-12/h1-4H
InChIKey: FIIIEUQXYKDPRD-UHFFFAOYSA-N
SMILES: C1(C=O)=NC=CC=C1C(F)(F)F

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (50%)

安全データ

wgk: WGK 3
hs_code: 2933399990
risk_code: 43
hazard_code: Xi
hazard_note: Irritant
safety_code: 36/37
Hazard Classifications: Acute Tox. 3 OralSkin Sens. 1
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects