CAS 186593-14-6 5-(Trifluoromethyl)pyridin-3-ol (HCID 22989707)

基本情報

CAS: 186593-14-6
標準SMILES: Oc1cncc(C(F)(F)F)c1
InChIKey: YUUZFMWMDPHTQS-UHFFFAOYSA-N
分子式: C6H4F3NO
平均分子量: 163.1 g/mol
単同位体質量: 163.02449841

名称と識別子

優先名称: 5-(Trifluoromethyl)pyridin-3-ol
IUPAC: 5-(trifluoromethyl)pyridin-3-ol
現地名: 3-ヒドロキシ-5-(トリフルオロメチル)ピリジン
英語名: 5-(TRIFLUOROMETHYL)PYRIDIN-3-OL
分子式: C6H4F3NO
分子量: 163.1

名称と別名

5-(Trifluoromethyl)pyridin-3-ol186593-14-6DTXSID50629381RefChem:300750DTXCID40580134839-804-93-HYDROXY-5-(TRIFLUOROMETHYL)PYRIDINEMFCD106976873-Pyridinol, 5-(trifluoromethyl)-SCHEMBL875313SCHEMBL8766269ABENFJRUQYYZPV-UHFFFAOYSA-N

名称をさらに表示

3-ヒドロキシ-5-(トリフルオロメチル)ピリジン5- (TRIFLUOROMETHYL)PYRIDIN- 3-0L5 - (Trifluoromethyl) Pyridine-3-Ol

3-hydroxy-5-trifluoromethylpyridineAKOS005259032AB60242DS-17271SY035359DB-118208CS-0050738EN300-119356

データベース識別子

CAS: 186593-14-6
PubChem CID: 22989707
DTXSID: DTXSID50629381
EC Number: 839-804-9

物性

構造計算による物性

XLogP: 1.4
極性表面積: 33.1 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: 0
重原子数: 11
形式電荷: 0
複雑度: 136

物理化学的性質

沸点: 301.2 · 301.2±37.0 °C(Predicted)
比重(密度): 1.423 · 1.423±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): 8.28 · 8.28±0.10(Predicted)
外見: solid
色: Tan
InChI: InChI=1S/C6H4F3NO/c7-6(8,9)4-1-5(11)3-10-2-4/h1-3,11H
InChIKey: YUUZFMWMDPHTQS-UHFFFAOYSA-N
SMILES: C1=NC=C(C(F)(F)F)C=C1O

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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. 3 (50%)

安全データ

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933399990
risk_code: 25
hazard_code: T
safety_code: 45
hazard_class: IRRITANT
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野

使用5-(Trifluoromethyl)pyridin-3-ol is used in preparation of tricyclic dihydroimidazopyrimidone derivative as as lipoprotein-associated phospholipase A2 inhibitor.