2-(トリフルオロメチル)ピリジン-4-ボロン酸

2-(Trifluoromethyl)pyridine-4-boronic acid

HCID 45158880CAS 1093407-58-9

部分構造検索類似構造を探す

基本情報

標準SMILES: OB(O)c1ccnc(C(F)(F)F)c1
InChIKey: PHLLTVDZCKUNJN-UHFFFAOYSA-N
分子式: C6H5BF3NO2
平均分子量: 190.92 g/mol
単同位体質量: 191.03654346

名称と識別子

優先名称: 2-(Trifluoromethyl)pyridine-4-boronic acid
IUPAC: [2-(trifluoromethyl)-4-pyridinyl]boronic acid
現地名: 2-(トリフルオロメチル)ピリジン-4-ボロン酸
英語名: 2-(Trifluoromethyl)pyridine-4-boronic acid
分子式: C6H5BF3NO2
分子量: 190.92

名称と別名

2-(Trifluoromethyl)pyridine-4-boronic acidRefChem:462593687-913-31093407-58-9(2-(Trifluoromethyl)pyridin-4-yl)boronic acid2-(trifluoromethyl)pyridin-4-ylboronic acid[2-(trifluoromethyl)pyridin-4-yl]boronic acidMFCD116165222-Trifluoromethyl-pyridine-4-boronic acid[2-(TRIFLUOROMETHYL)-4-PYRIDYL]BORONIC ACID2-(Trifluoromethyl)pyridin-4-yl-4-boronic acidSCHEMBL454134

名称をさらに表示

2-(トリフルオロメチル)ピリジン-4-ボロン酸4-Borono-2-(trifluoromethyl)pyridine2-Trifluoromethyl-4-pyridineboronic acid2-(Trifluoromethyl)-4-pyridylboronic acid2-(Trifluoromethyl)pyridine-4-boronicacid96%2-(Trifluoromethyl)pyridine-4-boronic acid 96%Boronic acid, B-[2-(trifluoromethyl)-4-pyridinyl]-(2-(Trifluoromethyl)pyridin-4-yl)boronic acid (contains varying amounts of Anhydride)

SCHEMBL29526015DTXSID30669780SBB091209AKOS006283519AB64438PS-9512SY025032DB-059886

データベース識別子

CAS: 1093407-58-9
PubChem CID: 45158880
DTXSID: DTXSID30669780
EC Number: 687-913-3

物性

構造計算による物性

極性表面積: 53.4 Å²
水素結合供与体数: 2
水素結合受容体数: 6
回転可能結合数: 1
重原子数: 13
形式電荷: 0
複雑度: 176

物理化学的性質

沸点: 285 ℃ · 285℃
比重(密度): 1.44 · 1.44
闪点: 126 ℃ · 126℃
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): 6.56 · 6.56±0.10(Predicted)
InChI: InChI=1S/C6H5BF3NO2/c8-6(9,10)5-3-4(7(12)13)1-2-11-5/h1-3,12-13H
InChIKey: PHLLTVDZCKUNJN-UHFFFAOYSA-N
SMILES: B(C1C=CN=C(C(F)(F)F)C=1)(O)O

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H301 (25%): 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, 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. 3 (25%)

安全データ

wgk: WGK 3
ridadr: UN2811
hs_code: 2933399990
risk_code: 25
hazard_code: T
safety_code: 45
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2-(Trifluoromethyl)pyridine-4-boronic Acid is a useful intermediate in the preparation of 3,5-Diaryl-2-aminopyridines as a novel class of orally active antimalarials.