CAS 259209-20-6 5-Fluoro-2-hydroxyphenylboronic acid (HCID 3772476)

基本情報

CAS: 259209-20-6
標準SMILES: OB(O)c1cc(F)ccc1O
InChIKey: TWDQSJDFXUMAOI-UHFFFAOYSA-N
分子式: C6H6BFO3
平均分子量: 155.92 g/mol
単同位体質量: 156.0394024

名称と識別子

優先名称: 5-Fluoro-2-hydroxyphenylboronic acid
IUPAC: (5-fluoro-2-hydroxyphenyl)boronic acid
現地名: 5-フルオロ-2-ヒドロキシフェニルボロン酸
英語名: 4-Fluoro-2-hydroxyphenylboronic acid
分子式: C6H6BFO3
分子量: 155.92

名称と別名

259209-20-65-Fluoro-2-hydroxyphenylboronic acidDTXSID80396211RefChem:303145DTXCID70347070675-643-9(5-fluoro-2-hydroxyphenyl)boronic acid5-fluoro-2-hydroxybenzeneboronic acidMFCD03095357(5-fluoro-2-hydroxy-phenyl)boronic AcidBoronic acid, B-(5-fluoro-2-hydroxyphenyl)-(5-fluoro-2-hydroxy)phenylboronic acid

名称をさらに表示

5-フルオロ-2-ヒドロキシフェニルボロン酸5-フルオロ-2-ヒドロキシベンゼンボロン酸5‐フルオロ‐2‐ヒドロキシフェニルボロン酸CAS:259209-20-6uoro-2-hydroxyphenyL2-Borono-4-fluorophenol(5-Fluoro-2-hydroxyphenyl)4-Fluoro-2-hydroxyphenylboronic acid4-FLUORO-2-HYDROXYBENZENEBORONIC ACID5-Fluoro-2-hydroxybenzeneboronicacid97%

Boronic acid, (5-fluoro-2-hydroxyphenyl)-2-hydroxy-5-fluorophenylboronic acidSCHEMBL319589SCHEMBL30586687TWDQSJDFXUMAOI-UHFFFAOYSA-NSBB071279(5-fluoro-2-hydroxyphenyl)boronicacid2-hydroxy-5-fluorophenyl-boronic acid

データベース識別子

CAS: 259209-20-6
PubChem CID: 3772476
DTXSID: DTXSID80396211
EC Number: 675-643-9
Nikkaji: J3.290.651F

物性

構造計算による物性

極性表面積: 60.7 Å²
水素結合供与体数: 3
水素結合受容体数: 4
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 133

物理化学的性質

融点: 160 · 160-166°C
沸点: 347.1 · 347.1±52.0 °C(Predicted)
比重(密度): 1.42 · 1.42±0.1 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Sealed in dry,Room Temperature
外見: powder to crystal
酸解離定数(Pka): 7.58 · 7.58±0.58(Predicted)
色: White to Almost white
CAS データベース: 259209 · 259209-20-6(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

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.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.