α-(4-ピリジニル)アセトフェノン

1-Phenyl-2-(4-pyridinyl)ethanone

HCID 287104

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 1620-55-9
標準SMILES: O=C(Cc1ccncc1)c1ccccc1
InChIKey: ACULMSXMKICJIS-UHFFFAOYSA-N
分子式: C13H11NO
平均分子量: 197.23 g/mol
単同位体質量: 197.08406397

名称と識別子

優先名称: 1-Phenyl-2-(4-pyridinyl)ethanone
IUPAC: 1-phenyl-2-pyridin-4-ylethanone
現地名: α-(4-ピリジニル)アセトフェノン
英語名: 1-Phenyl-2-pyridin-4-yl-ethanone
分子式: C13H11NO
分子量: 197.23

名称と別名

1620-55-91-Phenyl-2-(4-pyridinyl)ethanoneRefChem:10562931-Phenyl-2-(pyridin-4-yl)ethanone4-Phenacylpyridine1-phenyl-2-pyridin-4-ylethanoneEthanone, 1-phenyl-2-(4-pyridinyl)-2-(4-Pyridyl)acetophenone1-phenyl-2-(pyridin-4-yl)ethan-1-oneMFCD002349691-PHENYL-2-PYRIDIN-4-YL-ETHANONE1-phenyl-2-(4-pyridinyl)-ethanone

名称をさらに表示

1-フェニル-2-(ピリジン-4-イル)エタン-1-オン1-フェニル-2-(4-ピリジニル)エタノンα-(4-ピリジニル)アセトフェノン1-フェニル-2-(4-ピリジル)エタノン

NSC1465044-pyridylacetophenonepyridine, 4-phenacyl-Phenyl 4-pyridylmethyl ketoneSCHEMBL11573531-phenyl-2-pyrid-4-ylethanoneAcetophenone, 2-(4-pyridyl)-1-phenyl-2-(4-pyridinyl)-eth

データベース識別子

CAS: 1620-55-9
PubChem CID: 287104
DTXSID: DTXSID10301813
EC Number: 664-134-7
Nikkaji: J515.687D

物性

構造計算による物性

XLogP: 2.1
極性表面積: 30 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 15
形式電荷: 0
複雑度: 203

物理化学的性質

融点: 100 · 100-105 °C
沸点: 350.3 · 350.3±17.0 °C(Predicted)
比重(密度): 1.127 · 1.127±0.06 g/cm3(Predicted)
貯蔵温度: Inert atmosphere,Room Temperature
酸解離定数(Pka): 5.31 · 5.31±0.10(Predicted)
InChI: InChI=1S/C13H11NO/c15-13(12-4-2-1-3-5-12)10-11-6-8-14-9-7-11/h1-9H,10H2
InChIKey: ACULMSXMKICJIS-UHFFFAOYSA-N
SMILES: C(=O)(C1=CC=CC=C1)CC1C=CN=CC=1

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.