1-フェニル-2-プロピン-1-オン

3-Oxo-3-phenylpropyne

HCID 77179CAS 3623-15-2

部分構造検索類似構造を探す

基本情報

標準SMILES: C#CC(=O)c1ccccc1
InChIKey: JITPLZPWKYUTDM-UHFFFAOYSA-N
分子式: C9H6O
平均分子量: 130.14 g/mol
単同位体質量: 130.04186481

名称と識別子

優先名称: 3-Oxo-3-phenylpropyne
IUPAC: 1-phenylprop-2-yn-1-one
現地名: 1-フェニル-2-プロピン-1-オン
英語名: 1-Phenyl-2-propyn-1-one
分子式: C9H6O
分子量: 130.14

名称と別名

3623-15-21-Phenyl-2-propyn-1-onePropiolophenoneBenzoylacetylenePropynophenonePropioloylbenzeneEthynyl phenyl ketoneEthyne, benzoyl-2-Propyn-1-one, 1-phenyl-Phenyl ethynyl ketone3-Oxo-3-phenylpropyneB1VA1ZWT28

名称をさらに表示

1-ベンゾイルエチン1-フェニル-2-プロピン-1-オンフェニル(エチニル)ケトンプロピノイルベンゼンベンゾイルアセチレンエチニルフェニルケトン1-オキソ-2-プロピニルベンゼン3-フェニル-1-プロピン-3-オンプロピオロフェノンPropinoylbenzene1-Phenylpropynone2-PROPYN-1-ONE,1-PHENYL1-Oxo-2-propynylbenzene

NSC-140267DTXSID20189780RefChem:95212DTXCID80112271684-456-11-phenylprop-2-yn-1-oneMFCD066616461-Phenylpropyn-1-one

データベース識別子

CAS: 3623-15-2
PubChem CID: 77179
DTXSID: DTXSID20189780
ChEMBL: CHEMBL4541377
UNII: B1VA1ZWT28
EC Number: 684-456-1
Nikkaji: J108.733I

物性

構造計算による物性

XLogP: 2.1
極性表面積: 17.1 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 1
重原子数: 10
形式電荷: 0
複雑度: 166

物理化学的性質

融点: 50 · 50-51 °C
沸点: 70 · 70-74 °C(Press: 2 Torr)
比重(密度): 1.073 · 1.073±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
外見: lumps
BRN: 606216 · 606216
InChI: 1S/C9H6O/c1-2-9(10)8-6-4-3-5-7-8/h1,3-7H
InChIKey: JITPLZPWKYUTDM-UHFFFAOYSA-N
SMILES: O=C(C#C)c1ccccc1

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 2 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.