CAS 1007110-53-3 1-Ethylpyrazole-5-boronic acid, pinacol ester (HCID 53217252)

基本情報

CAS: 1007110-53-3
標準SMILES: CCn1nccc1B1OC(C)(C)C(C)(C)O1
InChIKey: PKJCXHILXIEALN-UHFFFAOYSA-N
分子式: C11H19BN2O2
平均分子量: 222.09 g/mol
単同位体質量: 222.15395825

名称と識別子

優先名称: 1-Ethylpyrazole-5-boronic acid, pinacol ester
IUPAC: 1-ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
現地名: 1-エチルピラゾール-5-ボロン酸ピナコールエステル
英語名: 1-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
分子式: C11H19BN2O2
分子量: 222.09

名称と別名

1-ethylpyrazole-5-boronic acid, pinacol esterRefChem:432658813-200-51007110-53-31-Ethyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole1-ETHYLPYRAZOLE-5-BORONIC ACID PINACOL ESTER1-ethyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazoleMFCD166590091-ETHYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRAZOLE1H-PYRAZOLE, 1-ETHYL-5-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-(1-ETHYL-1H-PYRAZOL-5-YL)BORONIC ACID PINACOL ESTER1-ethylpyrazole-5-boronic acid,pinacol ester

名称をさらに表示

1-エチルピラゾール-5-ボロン酸ピナコールエステル1-Ethyl-1H-pyrazole-5-boronic acid pinacol ester1-Ethylpyrazole-5-boronic acid pinacol ester - [E10402]

SCHEMBL1530333DTXSID40682349N-ethylpyrazole-5- boronic esterPKJCXHILXIEALN-UHFFFAOYSA-NSTL415200AKOS015921212CS-W001067PB21399

データベース識別子

CAS: 1007110-53-3
PubChem CID: 53217252
DTXSID: DTXSID40682349
EC Number: 813-200-5

物性

構造計算による物性

極性表面積: 36.3 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 16
形式電荷: 0
複雑度: 255

物理化学的性質

沸点: 322.6 · 322.6±15.0 °C(Predicted)
比重(密度): 1.04 · 1.04±0.1 g/cm3(Predicted)
貯蔵温度: -20 °C · Inert atmosphere,Store in freezer, under -20°C
酸解離定数(Pka): 1.96 · 1.96±0.10(Predicted)
外見: solid
色: Beige

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, 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.