CAS 33842-14-7 1-(1,3-Dioxaindan-4-yl)ethan-1-one (HCID 13731006)

基本情報

CAS: 33842-14-7
標準SMILES: CC(=O)c1cccc2c1OCO2
InChIKey: OFSKUXTYCXGOIU-UHFFFAOYSA-N
分子式: C9H8O3
平均分子量: 164.16 g/mol

名称と識別子

優先名称: 1-(1,3-Dioxaindan-4-yl)ethan-1-one
IUPAC: 1-(1,3-benzodioxol-4-yl)ethanone
英語名: Paroxetine Impurity 35
分子式: C9H8O3
分子量: 164.16

名称と別名

33842-14-71-(1,3-Dioxaindan-4-yl)ethan-1-oneRefChem:419366846-429-41-(benzo[d][1,3]dioxol-4-yl)ethanone1-(2H-1,3-benzodioxol-4-yl)ethan-1-one1-(1,3-benzodioxol-4-yl)ethanone1-(Benzo[d][1,3]dioxol-4-yl)ethan-1-oneMFCD136890511-benzo[1,3]dioxol-4-yl-ethanoneParoxetine Impurity 354-acetylbenzo[1,3]dioxole

名称をさらに表示

SCHEMBL340356OFSKUXTYCXGOIU-UHFFFAOYSA-N1-benzo[1,3]dioxol-4-ylethanoneIBA842141-(1,3-benzodioxol-4-yl)-EthanoneAKOS022906533Ethanone, 1-(1,3-benzodioxol-4-yl)-1-(benzo[1,3]dioxan-4-yl)ethanoneoxime

データベース識別子

CAS: 33842-14-7
PubChem CID: 13731006
EC Number: 846-429-4
Nikkaji: J1.893.578C

物性

構造計算による物性

XLogP: 1.4
極性表面積: 35.5 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: 1
重原子数: 12
形式電荷: 0
複雑度: 190

物理化学的性質

融点: 95 · 95-97 °C
沸点: 280.4 · 280.4±29.0 °C(Predicted)
比重(密度): 1.242 · 1.242±0.06 g/cm3(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.