3,4-エチレンジオキシベンズアルデヒド

2,3-Dihydro-1,4-benzodioxin-6-carbaldehyde

HCID 248127CAS 29668-44-8

基本情報

標準SMILES
O=Cc1ccc2c(c1)OCCO2
InChIKey
CWKXDPPQCVWXAG-UHFFFAOYSA-N
分子式
C9H8O3
平均分子量
164.16 g/mol
単同位体質量
164.04734412

概要

2,3-dihydro-1,4-benzodioxine-6-carbaldehyde is a heteroarenecarbaldehyde in which a formyl group is located at position 6 of 2,3-dihydro-1,4-benzodioxine. It is a heteroarenecarbaldehyde and a benzodioxine.

名称と識別子

優先名称
2,3-Dihydro-1,4-benzodioxin-6-carbaldehyde
IUPAC
2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
現地名
3,4-エチレンジオキシベンズアルデヒド
英語名
1,4-Benzodioxan-6-carboxaldehyde
分子式
C9H8O3
分子量
164.16

名称と別名

2,3-Dihydro-1,4-benzodioxin-6-carbaldehydeRefChem:442170249-763-329668-44-81,4-Benzodioxan-6-carboxaldehyde2,3-Dihydro-1,4-benzodioxine-6-carbaldehyde2,3-dihydrobenzo[b][1,4]dioxine-6-carbaldehyde1,4-BENZODIOXAN-6-CARBALDEHYDE1,4-Benzodioxane-6-carboxaldehyde3,4-Ethylenedioxybenzaldehyde1,4-Benzodioxin-6-carboxaldehyde, 2,3-dihydro-MFCD00010092
名称をさらに表示
3,4-エチレンジオキシベンズアルデヒド1,4-ベンゾジオキサン-6-カルボアルデヒド2,3-ジヒドロ-1,4-ベンゾジオキシン-6-カルボアルデヒド6-ホルミル-2,3-ジヒドロ-1,4-ベンゾジオキシン3,4-(エチレンビスオキシ)ベンズアルデヒド1,4-ベンゾジオキサン-6-カルボキシアルデヒド2,3-ジヒドロ-1,4-ベンゾジオキシン-6-カルバルデヒド6-ホルミル-1,4-ベンゾジオキサン2,3‐ジヒドロ‐1,4‐ベンゾジオキシン‐6‐カルバルデヒド1,4-ベンゾジオキサン-6-カルバルデヒドAKOS BBS-00002725TIMTEC-BB SBB0039147-Formyl-1,4-benzodioxaneBenzodioxalane-6-carbaldehyde1,4-Benzodioxane-6-carbaldehyde
1,4-benzodioxane-6-aldehyde6-Formyl-1,4-benzodioxane2,3-dihydro-1,4-benzodioxin-6-carboxaldehyde2,3-Dihydro-benzo[1,4]dioxin-6-carbaldehydeCHEBI:1373822,3-Dihydro-benzo[1,4]dioxine-6-carbaldehydeSY0011332,3-dihydro-1,4-benzodioxan-6-carboxaldehyde

データベース識別子

CAS
29668-44-8
PubChem CID
248127
DTXSID
DTXSID00952131
ChEBI
CHEBI:137382
UNII
92TK3MD2XP
EC Number
249-763-3
Nikkaji
J236.428J

物性

構造計算による物性

XLogP
1
極性表面積
35.5 Ų
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

実験および物理化学的性質

Endocrine DisruptorsPotential endocrine disrupting compound

物理化学的性質

融点
50 · 50-52 °C(lit.)
沸点
105 °C15 · 105 °C15 mm Hg(lit.)
比重(密度)
1.2132 · 1.2132 (rough estimate)
屈折率
1.538 · 1.5380 (estimate)
闪点
230 °F · >230 °F
貯蔵温度
Keep in dark place,Sealed in dry,Room Temperature

化学的性質

化学的特性Yellowish-beige powder and chunks

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.

Warning

H315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

安全データ

wgk
3
hs_code
29329990
hazard_code
Xi
hazard_note
Irritant
safety_code
24/25
ストレージクラス
11 - Combustible Solids

化学と産業

応用分野 · 3 件

用途有機合成原料。

説明1,4-benodioxan-6-carboxaldehyde is a kind of aldehyde derivative. It is a useful intermediate in organic synthesis. It can be used as the building bock of the manufacturing tetrahydroisoquinoliones and benzofuran analog (a inhibitor of cAMP-specific phosphodiesterase type IV). It can also be used as an intermediate during the manufacturing of some novel Dopamine D3 and D4 receptor antagonists. It can also be used as the initial material for the manufacturing of some novel chalcone analogues that exhibit strong anti-tumor activity and low toxic side effects.

使用1,4-Benzodioxan-6-carboxaldehyde finds its uses as building block in the synthesis of tetrahydroisoquinolinones, in the preparation of benzofuran analog, a potential inhibitor of CAMP-specific phosphodiesterase type IV, in the synthesis of (5Z)-5-(2,3-dihydro-1,4-benzodioxan-6-ylmethylene)-1-methyl-2-thioxoimidazolidin-4-one. It was screened as a fragment for inhibitors of PDEA using enthalpy arrays and X-ray crystallography. 1,4-Benzodioxane-6-carboxaldehyde have also been used as an intermediate in the synthesis of a new class of Dopamine D3 and D4 receptor antagonists.

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