1-ベンジル-1H-ピラゾール-4-ボロン酸

1-Benzyl-1H-pyrazole-4-boronic acid

HCID 3352881

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 852362-22-2
標準SMILES: OB(O)c1cnn(Cc2ccccc2)c1
InChIKey: JXNAIAOHYPDQQC-UHFFFAOYSA-N
分子式: C10H11BN2O2
平均分子量: 202.02 g/mol
単同位体質量: 202.0913578

名称と識別子

優先名称: 1-Benzyl-1H-pyrazole-4-boronic acid
IUPAC: (1-benzylpyrazol-4-yl)boronic acid
現地名: 1-ベンジル-1H-ピラゾール-4-ボロン酸
英語名: 1-Benzyl-1H-pyrazole-4-boronic acid
分子式: C10H11BN2O2
分子量: 202.02

名称と別名

852362-22-21-Benzyl-1H-pyrazole-4-boronic acidDTXSID30391716RefChem:227918DTXCID40342577695-016-3(1-Benzyl-1H-pyrazol-4-yl)boronic acid(1-benzylpyrazol-4-yl)boronic AcidMFCD040387601-benzylpyrazole-4-boronic acidBoronic acid, [1-(phenylmethyl)-1H-pyrazol-4-yl]-AKOS004116327

名称をさらに表示

1-ベンジル-1H-ピラゾール-4-ボロン酸1‐ベンジル‐1H‐ピラゾール‐4‐ボロン酸1H-Pyrazole-benzyl-4-boronic acid1-BENZYL-4-1H-PYRAZOLEBORONIC ACID1-Benzyl-1H-pyrazol-4-boronic acid1H-PYRAZOLE-1-BENZYL-4-BORONIC ACID1-BENZYL-1H-PYRAZOL-4-YLBORONIC ACID[4-(1-pyrazolylmethyl)phenyl]boronic acid

AB17200BS-2021NCGC00249527-01CS-0046117D70990EN300-212556akos brn-0254AMY1022

データベース識別子

CAS: 852362-22-2
PubChem CID: 3352881
DTXSID: DTXSID30391716
ChEBI: CHEBI:188912
EC Number: 677-064-7、695-016-3
Nikkaji: J2.292.214I

物性

構造計算による物性

極性表面積: 58.3 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: 3
重原子数: 15
形式電荷: 0
複雑度: 198

物理化学的性質

融点: 76 · 76-81℃
沸点: 438.4 · 438.4±47.0 °C(Predicted)
比重(密度): 1.17 · 1.17
貯蔵温度: 2 · 2-8°C
外見: 粉末または結晶
酸解離定数(Pka): 7.73 · 7.73±0.10(Predicted)
InChI: 1S/C10H11BN2O2/c14-11(15)10-6-12-13(8-10)7-9-4-2-1-3-5-9/h1-6,8,14-15H,7H2
InChIKey: JXNAIAOHYPDQQC-UHFFFAOYSA-N
SMILES: OB(O)c1cnn(Cc2ccccc2)c1

安全と法規制

GHS分類

GHS Classification · 6 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 4 reports by companies from 1 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.