3-Difluoromethyl-phenylboronic acid

HCID 44717244

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 854690-87-2
標準SMILES: OB(O)c1cccc(C(F)F)c1
InChIKey: MYJVGNXKXAYCTH-UHFFFAOYSA-N
分子式: C7H7BF2O2
平均分子量: 171.94 g/mol
単同位体質量: 172.0507163

名称と識別子

優先名称: 3-Difluoromethyl-phenylboronic acid
IUPAC: [3-(difluoromethyl)phenyl]boronic acid
英語名: 3-Difluoromethyl-phenylboronic acid
分子式: C7H7BF2O2
分子量: 171.94

名称と別名

3-Difluoromethyl-phenylboronic acidRefChem:501080826-204-7854690-87-2(3-(Difluoromethyl)phenyl)boronic acid[3-(Difluoromethyl)phenyl]boronic acid3-(difluoromethyl)phenylboronic acidMFCD098646703-(Difluoromethyl)benzeneboronic acidBoronic acid, [3-(difluoromethyl)phenyl]-SCHEMBL5096934SCHEMBL28435279

名称をさらに表示

Boronic acid, B-[3-(difluoromethyl)phenyl]-(3-(Difluoromethyl)phenyl)boronic acid（contains varying amounts of Anhydride）

DTXSID50660133SBB088558(3-(Difluoromethyl)phenyl)boronicacid3-(difluoromethyl)-phenylboronic acidAKOS015903961CS-W006351DS-15773SY015917

データベース識別子

CAS: 854690-87-2
PubChem CID: 44717244
DTXSID: DTXSID50660133
EC Number: 826-204-7

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: 4
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 143

物理化学的性質

沸点: 297.4 · 297.4±50.0 °C(Predicted)
比重(密度): 1.27 · 1.27±0.1 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
酸解離定数(Pka): 7.79 · 7.79±0.10(Predicted)
外見: solid
色: White

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, 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.