CAS 866607-09-2 3-(Difluoromethoxy)benzeneboronic acid (HCID 17750069)

基本情報

CAS: 866607-09-2
標準SMILES: OB(O)c1cccc(OC(F)F)c1
InChIKey: FGQKXEUNYFZVMW-UHFFFAOYSA-N
分子式: C7H7BF2O3
平均分子量: 187.94 g/mol
単同位体質量: 188.0456306

名称と識別子

優先名称: 3-(Difluoromethoxy)benzeneboronic acid
IUPAC: [3-(difluoromethoxy)phenyl]boronic acid
英語名: 3-(Difluoromethoxy)-benzeneboronic acid
分子式: C7H7BF2O3
分子量: 187.94

名称と別名

3-(Difluoromethoxy)benzeneboronic acidRefChem:494865640-474-1866607-09-2(3-(Difluoromethoxy)phenyl)boronic acid3-(Difluoromethoxy)phenylboronic acid[3-(difluoromethoxy)phenyl]boronic acid3-(DIFLUOROMETHOXY)-BENZENEBORONIC ACIDMFCD087062821-Borono-3-(difluoromethoxy)benzeneBoronic acid, [3-(difluoromethoxy)phenyl]-SCHEMBL8971

名称をさらに表示

2-Fluoro-31-(methylthio)pyridineBoronic acid, B-[3-(difluoromethoxy)phenyl]-

B-[3-(DIFLUOROMETHOXY)PHENYL]BORONIC ACIDDTXSID705902213-difluoromethoxybenzeneboronic acid3-difluoromethoxybenzene-boronic acidSBB090670XH0345AKOS009318223(3-(Difluoromethoxy)phenyl)boronicacid

データベース識別子

CAS: 866607-09-2
PubChem CID: 17750069
DTXSID: DTXSID70590221
EC Number: 640-474-1

物性

構造計算による物性

極性表面積: 49.7 Å²
水素結合供与体数: 2
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 157

物理化学的性質

沸点: 311.1 · 311.1±52.0 °C(Predicted)
比重(密度): 1.33 · 1.33±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
外見: powder
酸解離定数(Pka): 7 · 7+-.0.10(Predicted)
色: White

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 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.