CAS 380430-54-6 (2-Aminocarbonylphenyl)boronic acid (HCID 2737809)

基本情報

CAS: 380430-54-6
標準SMILES: NC(=O)c1ccccc1B(O)O
InChIKey: LBWJTKOVBMVJJX-UHFFFAOYSA-N
分子式: C7H8BNO3
平均分子量: 164.96 g/mol
単同位体質量: 165.05972352

名称と識別子

優先名称: (2-Aminocarbonylphenyl)boronic acid
IUPAC: (2-carbamoylphenyl)boronic acid
現地名: 2-アミノカルボニルフェニルボロン酸
英語名: 2-Aminocarbonylphenylboronic acid
分子式: C7H8BNO3
分子量: 164.95

名称と別名

(2-aminocarbonylphenyl)boronic acidRefChem:395310800-713-42-Aminocarbonylphenylboronic acid380430-54-6(2-carbamoylphenyl)boronic Acid2-Carbamoylphenylboronic acid2-(aminocarbonyl)phenylboronic acid2-Carbamoylbenzeneboronic acidMFCD02179454BORONIC ACID, [2-(AMINOCARBONYL)PHENYL]-2-AMINOCARBONYLPHENYLBORONICACID

名称をさらに表示

2-アミノカルボニルフェニルボロン酸Aficamten Impurity 102-Carbamoylboronic acid2-Carbamoylphenylboroic acid2-Aminocarbonylphenylboronicaci2-Aminocarbonyiphenylboronic acid2-Carbamoylbenzeneboronic acid 96%(2-AMINOCARBONYL)BENZENEBORONIC ACID2-Aminocarbonylphenylboronic acid ,98%

2-Aminocarbonyiphenylboron2-CarbamoylphenylboronicacidSCHEMBL54119SCHEMBL1794820SCHEMBL29468958DTXSID403722582-aminocarbonyl-phenylboronic acidLBWJTKOVBMVJJX-UHFFFAOYSA-N

データベース識別子

CAS: 380430-54-6
PubChem CID: 2737809
DTXSID: DTXSID40372258
EC Number: 800-713-4
Nikkaji: J2.382.400K

物性

構造計算による物性

極性表面積: 83.6 Å²
水素結合供与体数: 3
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 12
形式電荷: 0
複雑度: 174

物理化学的性質

融点: 226 · 226-230°C
沸点: 410.3 · 410.3±47.0 °C(Predicted)
比重(密度): 1.32 · 1.32±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): 8.21 · 8.21±0.53(Predicted)
外見: solid
色: Off-white
InChI: 1S/C7H8BNO3/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4,11-12H,(H2,9,10)
InChIKey: LBWJTKOVBMVJJX-UHFFFAOYSA-N
SMILES: NC(=O)c1ccccc1B(O)O
CAS データベース: 380430 · 380430-54-6(CAS DataBase Reference)

化学的性質

化学的特性Off-white powder

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (66.7%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.