7-Bromo-1,3-dioxaindane-5-carbaldehyde

HCID 2320243

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 19522-96-4
標準SMILES: O=Cc1cc(Br)c2c(c1)OCO2
InChIKey: LFWAGNRBILVLBC-UHFFFAOYSA-N
分子式: C8H5BrO3
平均分子量: 229.03 g/mol
単同位体質量: 227.94220612

名称と識別子

優先名称: 7-Bromo-1,3-dioxaindane-5-carbaldehyde
IUPAC: 7-bromo-1,3-benzodioxole-5-carbaldehyde
英語名: 7-Bromobenzo[1,3]dioxole-5-carbaldehyde
分子式: C8H5BrO3
分子量: 229.03

名称と別名

7-bromo-1,3-dioxaindane-5-carbaldehydeRefChem:545560834-794-219522-96-47-bromo-2H-1,3-benzodioxole-5-carbaldehyde7-Bromo-benzo[1,3]dioxole-5-carbaldehyde7-bromo-1,3-benzodioxole-5-carbaldehyde1,3-Benzodioxole-5-carboxaldehyde, 7-bromo-7-Bromobenzo[1,3]dioxole-5-carbaldehyde7-bromobenzo[d][1,3]dioxole-5-carbaldehydeMFCD001282583-bromo-4,5-methylenedioxybenzaldehyde

名称をさらに表示

7-Bromobenzo[1,3]dioPiperonal Impurity 147-bromo-1,3-benzodioxole-5-carboxaldehyde7-Bromobenzo[1,3]Dioxole-5-Carbaldehyde(WX622056)

1,3-Benzodioxole-5-carboxaldehyde,7-bromo-SCHEMBL4330234SCHEMBL31009461DTXSID10368067LFWAGNRBILVLBC-UHFFFAOYSA-NALBB-027126AKOS000122447DG-0721

データベース識別子

CAS: 19522-96-4
PubChem CID: 2320243
DTXSID: DTXSID10368067
EC Number: 834-794-2
Nikkaji: J1.358.643H

物性

構造計算による物性

XLogP: 1.9
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: 185

物理化学的性質

融点: 125 °C · 125 °C
沸点: 152 · 152-153 °C
比重(密度): 1.782 · 1.782±0.06 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C, stored under nitrogen
外見: solid
InChI: 1S/C8H5BrO3/c9-6-1-5(3-10)2-7-8(6)12-4-11-7/h1-3H,4H2
InChIKey: LFWAGNRBILVLBC-UHFFFAOYSA-N
SMILES: Brc1cc(C=O)cc2OCOc12
CAS データベース: 19522 · 19522-96-4(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P273, 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.