CAS 294852-57-6 Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate (HCID 2743509)

部分構造検索類似構造を探す

基本情報

CAS: 294852-57-6
標準SMILES: CCOC(=O)c1cc(C(C)(C)C)[nH]n1
InChIKey: RCXMILPYEKVQLB-UHFFFAOYSA-N
分子式: C10H16N2O2
平均分子量: 196.25 g/mol
単同位体質量: 196.12117775

名称と識別子

優先名称: Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate
IUPAC: Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate
英語名: Ethyl 3-tert-butyl-1H-pyrazole-5-carboxylate
分子式: C10H16N2O2
分子量: 196.25

データベース識別子

CAS: 294852-57-6、83405-70-3、916791-97-4
PubChem CID: 2743509
DTXSID: DTXSID10952001
EC Number: 671-530-3、677-334-4

物性

構造計算による物性

XLogP: 2.5
極性表面積: 55 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 4
重原子数: 14
形式電荷: 0
複雑度: 211

物理化学的性質

沸点: 322.3 · 322.3±30.0 °C(Predicted)
比重(密度): 1.077 · 1.077±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 11.84 · 11.84±0.10(Predicted)
CAS データベース: 916791 · 916791-97-4

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.