CAS 148546-82-1 4-Methylpyridine-3-Boronic Acid (HCID 2762711)

基本情報

CAS: 148546-82-1
標準SMILES: Cc1ccncc1B(O)O
InChIKey: ASXFMIDIRZPCGK-UHFFFAOYSA-N
分子式: C6H8BNO2
平均分子量: 136.95 g/mol
単同位体質量: 137.0648089

名称と識別子

優先名称: 4-Methylpyridine-3-Boronic Acid
IUPAC: (4-methyl-3-pyridinyl)boronic acid
現地名: 4-メチルピリジン-3-ボロン酸
英語名: 4-Methylpyridine-3-boronic acid
分子式: C6H8BNO2
分子量: 136.94

名称と別名

4-Methylpyridine-3-Boronic Acid148546-82-1DTXSID70376385RefChem:294678DTXCID70327413695-785-5(4-methylpyridin-3-yl)boronic Acid4-methylpyridin-3-ylboronic acidMFCD03788244(4-METHYL-3-PYRIDYL)BORONIC ACID4-METHYLPYRIDIN-3-YL-3-BORONIC ACIDBORONIC ACID, B-(4-METHYL-3-PYRIDINYL)-

名称をさらに表示

4-メチルピリジン-3-ボロン酸(4-メチルピリジン-3-イル)ボロン酸AKOS BRN-06773-Borono-4-picoline4-Methyl-3-pyridine acid4-PICOLINE-5-BORONIC ACID4-PICOLINE-3-BORONIC ACID3-Borono-4-methylpyridine4-Methylpyridine-3-Boronic4-Methylpyridine-3-boronicaci

(4-METHYL-3-PYRIDINYL)BORONIC ACIDBORONIC ACID, (4-METHYL-3-PYRIDINYL)-4-METHYL-3-PYRIDINEBORONIC ACID4-methyl-3-pyridylboronic acid(4-Methyl-3-pyridinyl)-boronic acidSCHEMBL248787BORONIC ACID, (4-METH4-methylpyridine-3 boronic acid

データベース識別子

CAS: 148546-82-1
PubChem CID: 2762711
DTXSID: DTXSID70376385
EC Number: 695-785-5
Nikkaji: J3.445.494I

物性

構造計算による物性

極性表面積: 53.4 Å²
水素結合供与体数: 2
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 110

物理化学的性質

沸点: 327.4 · 327.4±44.0 °C(Predicted)
比重(密度): 1.18 · 1.18±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Keep in dark place,Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 4.08 · 4.08±0.58(Predicted)
外見: 液体
色: 無色透明～淡黄色
InChI: InChI=1S/C6H8BNO2/c1-5-2-3-8-4-6(5)7(9)10/h2-4,9-10H,1H3
InChIKey: ASXFMIDIRZPCGK-UHFFFAOYSA-N
SMILES: B(C1=C(C)C=CN=C1)(O)O
CAS データベース: 148546 · 148546-82-1(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.