CAS 1036990-42-7 2-(Trifluoromethyl)pyridine-4-boronic acid, pinacol ester (HCID 45785708)

基本情報

CAS: 1036990-42-7
標準SMILES: CC1(C)OB(c2ccnc(C(F)(F)F)c2)OC1(C)C
InChIKey: CUQOVOZIDNPNHO-UHFFFAOYSA-N
分子式: C12H15BF3NO2
平均分子量: 273.06 g/mol
単同位体質量: 273.11479378

名称と識別子

優先名称: 2-(Trifluoromethyl)pyridine-4-boronic acid, pinacol ester
IUPAC: 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine
現地名: 2-(トリフルオロメチル)ピリジン-4-ボロン酸ピナコールエステル
英語名: 2-(Trifluoromethyl)pyridine-4-boronic acid pinacol ester
分子式: C12H15BF3NO2
分子量: 273.06

名称と別名

2-(Trifluoromethyl)pyridine-4-boronic acid, pinacol esterRefChem:462594695-959-01036990-42-74-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-(trifluoromethyl)pyridine2-(Trifluoromethyl)pyridine-4-boronic acid pinacol esterMFCD096076782-(TRIFLUOROMETHYL)PYRIDIN-4-YLBORONIC ACID PINACOL ESTERCS-W000625DS-14109SY067984(2-(TRIFLUOROMETHYL)PYRIDIN-4-YL)BORONIC ACID PINACOL ESTER

名称をさらに表示

2-(トリフルオロメチル)ピリジン-4-ボロン酸ピナコールエステル2-(trifluoroMethyl)-4-(42-trifluoromethylpyridine-4-borate acid2-(TRIFLUOROMETHYL)PYRIDINE-4-BORONIC ACID PINAC2-Trifluoromethyl-4-pyridineboronic acid pinacol ester2- trifluoromethylpyridine -4- boric acid pinacol esterPYRIDINE, 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-2-(TRIFLUOROMETHYL)-

EN300-7615702-(TRIFLUOROMETHYL)-4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDINE2-Trifluoromethylpyridine-4-boronic acid pinacol esterSCHEMBL406138SCHEMBL29506948DTXSID60671295BBL101748STL555545

物性

構造計算による物性

極性表面積: 31.4 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: 1
重原子数: 19
形式電荷: 0
複雑度: 330

物理化学的性質

沸点: 305 · 305.0±42.0 °C(Predicted)
比重(密度): 1.18 · 1.18
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): -0.29 · -0.29±0.22(Predicted)
外見: powder
色: White
InChI: InChI=1S/C12H15BF3NO2/c1-10(2)11(3,4)19-13(18-10)8-5-6-17-9(7-8)12(14,15)16/h5-7H,1-4H3
InChIKey: CUQOVOZIDNPNHO-UHFFFAOYSA-N
SMILES: C1(C(F)(F)F)=NC=CC(B2OC(C)(C)C(C)(C)O2)=C1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, 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 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 (100%)

安全データ

ridadr: UN2811
hs_code: 2933399990
risk_code: 25
hazard_code: T
safety_code: 45

化学と産業

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化合物ノート

読み込み中…

2-(トリフルオロメチル)ピリジン-4-ボロン酸ピナコールエステル