3-Fluoro-4-(methylcarbamoyl)benzeneboronic acid

HCID 44717467

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 849833-86-9
標準SMILES: CNC(=O)c1ccc(B(O)O)cc1F
InChIKey: IVSXSBGNMOZTJR-UHFFFAOYSA-N
分子式: C8H9BFNO3
平均分子量: 196.97 g/mol
単同位体質量: 197.0659515

名称と識別子

優先名称: 3-Fluoro-4-(methylcarbamoyl)benzeneboronic acid
IUPAC: [3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid
英語名: 3-FLUORO-4-(METHYLCARBAMOYL)BENZENEBORONIC ACID
分子式: C8H9BFNO3
分子量: 196.97

名称と別名

3-FLUORO-4-(METHYLCARBAMOYL)BENZENEBORONIC ACIDRefChem:501722691-000-5849833-86-9(3-Fluoro-4-(methylcarbamoyl)phenyl)boronic acid3-Fluoro-4-(methylcarbamoyl)phenylboronic acidN-Methyl 4-borono-2-fluorobenzamide[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acidMFCD08436026N-methyl-4-bor(3-Fluoro-4-(methylcarbamoyl)phenyl)boronicacid3-Fluoro-4-(methylaminocarbonyl)phenylboronic acid

名称をさらに表示

4-Borono-2-fluoro-N-methylbenzamide3-Fluoro-4-formamidophenylboronic acid3-Fluoro-4-(methylcarbamoyl)benzeneboronic3-Fluoro-4-methylamide-phenylboronic acid,3-Fluoro-4-(methylcarbamoyl)benzeneboronicacid98%3-Fluoro-4-(methylcarbamoyl)benzeneboronic acid 98%(3-Fluoro-4-(methylcarbamoyl)phenyl)boronic acid - [F89469]

SCHEMBL245377DTXSID40660187IVSXSBGNMOZTJR-UHFFFAOYSA-NSBB092086AKOS006222703PS-9491SY056733DB-058138

データベース識別子

CAS: 849833-86-9
PubChem CID: 44717467
DTXSID: DTXSID40660187
EC Number: 691-000-5

物性

構造計算による物性

極性表面積: 69.6 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: 2
重原子数: 14
形式電荷: 0
複雑度: 215

物理化学的性質

融点: 173 · 173-175
比重(密度): 1.31 · 1.31±0.1 g/cm3(Predicted)
貯蔵温度: 2 · Sealed in dry,2-8°C
酸解離定数(Pka): 7.24 · 7.24±0.18(Predicted)
外見: solid
色: white
CAS データベース: 849833 · 849833-86-9

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 5 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.