4-(メタンスルフィニル)ベンゼンボロン酸

(4-(Methylsulfinyl)phenyl)boronic acid

HCID 2773531

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 166386-48-7
標準SMILES: CS(=O)c1ccc(B(O)O)cc1
InChIKey: YOTGALZTDVXUKZ-UHFFFAOYSA-N
分子式: C7H9BO3S
平均分子量: 184.03 g/mol
単同位体質量: 184.0365455

名称と識別子

優先名称: (4-(Methylsulfinyl)phenyl)boronic acid
IUPAC: (4-methylsulfinylphenyl)boronic acid
現地名: 4-(メタンスルフィニル)ベンゼンボロン酸
英語名: 4-(Methanesulfinyl)benzeneboronic acid
分子式: C7H9BO3S
分子量: 184.02

名称と別名

166386-48-7(4-(Methylsulfinyl)phenyl)boronic acid4-(Methanesulfinyl)benzeneboronic acid(4-methylsulfinylphenyl)boronic Acid4-(methylsulfinyl)phenylboronic acid(4-methanesulfinylphenyl)boronic acid4-(Methylsulfinylphenyl)boronic acidMFCD020930714-Methylsulfinylphenylboronic acidBoronic acid, B-[4-(methylsulfinyl)phenyl]-4-(Methylsulphinyl)benzeneboronic acidBoronic acid, [4-(methylsulfinyl)phenyl]-

名称をさらに表示

4-(メタンスルフィニル)ベンゼンボロン酸AKOS BRN-03264-Boronophenylmethylsulfoxide4-Methylsufinylphenylboronic acid4-METHANESULPHINYLPHENYLBORONIC ACID4-(METHYLSULPHINYL)PHENYLBORONIC ACID4-(Methanesulfinyl)phenylboronic acid4-(METHANESULPHINYL)BENZENEBORONIC ACID

(4-methanesulfinylpSCHEMBL387447DTXSID60378530YOTGALZTDVXUKZ-UHFFFAOYSA-N4-Methylsulfinylbenzene boronic acid(4-(Methylsulfinyl)phenyl)boronicacid4-(methylsulfinyl)phenyl boronic acid4-Methylsulfinyl benzene boronic acid

データベース識別子

CAS: 166386-48-7
PubChem CID: 2773531
DTXSID: DTXSID60378530
EC Number: 681-350-7
Nikkaji: J2.965.444A

物性

構造計算による物性

極性表面積: 76.7 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 166

物理化学的性質

融点: 178 · 178-180°C
沸点: 416.8 · 416.8±47.0 °C(Predicted)
比重(密度): 1.37 · 1.37±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 7.72 · 7.72±0.10(Predicted)
CAS データベース: 166386 · 166386-48-7(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 4 reports by companies from 1 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.