3-フルオロ-5-(トリフルオロメチル)フェニルボロン酸

3-Fluoro-5-(trifluoromethyl)benzeneboronic acid

HCID 2783192

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 159020-59-4
標準SMILES: OB(O)c1cc(F)cc(C(F)(F)F)c1
InChIKey: WEMCWZGCSRGJGW-UHFFFAOYSA-N
分子式: C7H5BF4O2
平均分子量: 207.92 g/mol
単同位体質量: 208.03187268

名称と識別子

優先名称: 3-Fluoro-5-(trifluoromethyl)benzeneboronic acid
IUPAC: [3-fluoro-5-(trifluoromethyl)phenyl]boronic acid
現地名: 3-フルオロ-5-(トリフルオロメチル)フェニルボロン酸
英語名: 3-Fluoro-5-(trifluoromethyl)benzene boronic acid
分子式: C7H5BF4O2
分子量: 207.92

名称と別名

3-FLUORO-5-(TRIFLUOROMETHYL)BENZENEBORONIC ACIDRefChem:501834640-289-6159020-59-4(3-Fluoro-5-(trifluoromethyl)phenyl)boronic acid3-Fluoro-5-(trifluoromethyl)phenylboronic acid[3-fluoro-5-(trifluoromethyl)phenyl]boronic Acid3-FLUORO-5-TRIFLUOROMETHYLPHENYLBORONIC ACIDMFCD066577353-(Trifluoromethyl)-5-fluorophenylboronic acidSCHEMBL491507Boronic acid, B-[3-fluoro-5-(trifluoromethyl)phenyl]-

名称をさらに表示

3-フルオロ-5-(トリフルオロメチル)フェニルボロン酸3-フルオロ-5-(トリフルオロメチル)ベンゼンボロン酸3-フルオロ-5-トリフルオロメチルフェニルボロン酸5-Fluoro-3-trifluoromethylbenzeneboronic acid3-Fluoro-5-(trifluoromethyl)benzeneboronic acid 99%[3-fluoro-5-(trifluoromethyl)phenyl]boronic acid(SALTDATA: FREE)3-Fluoro-5-(trifluoromethyl)phenylboronic Acid (contains varying amounts of Anhydride)

DTXSID00382499AKOS006222093AB256653-Borono-5-fluorobenzotrifluoride3-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]BORONIC ACID(3-Fluoro-5-Trifluoromethylphenyl)Boronic Acid3-(Trifluoromethyl)-5-fluoro-phenylboronic acidSBB071060

データベース識別子

CAS: 159020-59-4
PubChem CID: 2783192
DTXSID: DTXSID00382499
EC Number: 640-289-6

物性

構造計算による物性

極性表面積: 40.5 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: 14
形式電荷: 0
複雑度: 197

物理化学的性質

融点: 168 °C · 168°C(lit.)
沸点: 264 · 264.0±50.0 °C(Predicted)
比重(密度): 1.44 · 1.44±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Inert atmosphere,2-8°C
外見: 粉
酸解離定数(Pka): 6.52 · 6.52±0.10(Predicted)
色: ホワイト～クリーム

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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.