2-アミノフェニルボロン酸, 塩酸塩

2-Aminophenylboronic acid hydrochloride

HCID 16427090CAS 863753-30-4

部分構造検索類似構造を探す

基本情報

標準SMILES: Cl.Nc1ccccc1B(O)O
InChIKey: WPDASZCYRKGSTO-UHFFFAOYSA-N
分子式: C6H9BClNO2
平均分子量: 173.41 g/mol
単同位体質量: 173.0414864

名称と識別子

優先名称: 2-Aminophenylboronic acid hydrochloride
IUPAC: (2-aminophenyl)boronic acid;hydrochloride
現地名: 2-アミノフェニルボロン酸, 塩酸塩
英語名: (2-Aminophenyl)boronic acid hydrochloride
分子式: C6H9BClNO2
分子量: 173.4

名称と別名

2-Aminophenylboronic acid hydrochlorideRefChem:465185687-335-1863753-30-4(2-Aminophenyl)boronic acid hydrochloride2-Aminophenylboronic acid, hydrochlorideMFCD02258096(2-aminophenyl)boronic acid;hydrochlorideBoronic acid, (2-aminophenyl)-, hydrochlorideDTXSID605860122-Aminophenylboronicacidhydrochloride(2-Aminophenyl)boronicacidhydrochloride

名称をさらに表示

2-アミノフェニルボロン酸, 塩酸塩2-アミノフェニルボロン酸塩酸塩2-アミノフェニルボロン酸塩酸塩2-(dihydroxyboranyl)anilinium chloride2-(2-AMinophenyl)boronic acid hydrochloride2-Aminophenylboronic acid hydrochloride, 97%,(2-Aminophenyl)boronic acid hydrochloride (1:1)Boronic acid,B-(2-aminophenyl)-, hydrochloride (1:1)

2-Aminophenylboronic acid HClAC-6978(2-boronophenyl)azanium;chloride(2-Aminophenyl)boronicSCHEMBL7310242-Amino Phenylboronic Acid HClSCHEMBL29955380(2-boronophenyl)ammonium;chloride

データベース識別子

CAS: 863753-30-4
PubChem CID: 16427090
DTXSID: DTXSID60586012
EC Number: 687-335-1

物性

構造計算による物性

極性表面積: 66.5 Å²
水素結合供与体数: 4
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 110

物理化学的性質

融点: 115 · 115-118°C
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
色: White to off-white
InChI: 1S/C6H8BNO2.ClH/c8-6-4-2-1-3-5(6)7(9)10;/h1-4,9-10H,8H2;1H
InChIKey: WPDASZCYRKGSTO-UHFFFAOYSA-N
SMILES: Cl.Nc1ccccc1B(O)O

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.；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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

安全データ

wgk: 3
hs_code: 2931900090
risk_code: 22
hazard_code: Xn
safety_code: 22-24/25
Hazard Classifications: Acute Tox. 4 Oral
ストレージクラス: 11 - Combustible Solids

化学と産業

応用分野

使用Reactant for:Preparation of small molecules with a trihydroxybenzene motif as pan-selectin antagonists and potential antiinflammatory agentsPreparation of designed boronate ligands for glucose-selective holographic sensors