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
名称をさらに表示
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
- 形式電荷
- 0
- 複雑度
- 169
実験および物理化学的性質
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
- 溶解性
- メタノールへの溶解度はほぼ透明です。
- 外見
- チャンクとパウダー
- 色
- イエローベージュ
- InChI
- InChI=1S/C9H8O3/c10-6-7-1-2-8-9(5-7)12-4-3-11-8/h1-2,5-6H,3-4H2
- InChIKey
- CWKXDPPQCVWXAG-UHFFFAOYSA-N
- SMILES
- O1C2=CC=C(C=O)C=C2OCC1
- CAS データベース
- 29668 · 29668-44-8(CAS DataBase Reference)
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
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
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
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.
上流・下流製品情報
上流原料
下流製品
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