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

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

HCID 248127CAS 29668-44-8

Grundinformationen

Standard-SMILES
O=Cc1ccc2c(c1)OCCO2
InChIKey
CWKXDPPQCVWXAG-UHFFFAOYSA-N
Summenformel
C9H8O3
Durchschnittliche Molmasse
164,16 g/mol
Monoisotopische Masse
164,04734412

Überblick

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.

Namen und Bezeichner

Bevorzugter Name
2,3-Dihydro-1,4-benzodioxin-6-carbaldehyde
IUPAC
2,3-dihydro-1,4-benzodioxine-6-carbaldehyde
Lokaler Name
2,3-Dihydro-1,4-benzodioxin-6-carbaldehyd
Englischer Name
1,4-Benzodioxan-6-carboxaldehyde
Summenformel
C9H8O3
Molmasse
164.16

Namen und Synonyme

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
Weitere Namen anzeigen
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

Datenbank-Bezeichner

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

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1
Polarare Oberfläche (TPSA)
35,5 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
3
Frei drehbare Bindungen
1
Schwere Atome
12

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt
50 · 50-52 °C(lit.)
Siedepunkt
105 °C15 · 105 °C15 mm Hg(lit.)
Dichte
1.2132 · 1.2132 (rough estimate)
Brechungsindex
1.538 · 1.5380 (estimate)
Flammpunkt
230 °F · >230 °F
storage temp.
Keep in dark place,Sealed in dry,Room Temperature

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

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.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

Sicherheitsdaten

wgk
3
hs_code
29329990
hazard_code
Xi
hazard_note
Irritant
safety_code
24/25
Speicherklasse
11 - Combustible Solids

Chemie und Industrie

Anwendungen · 2 Einträge

Beschreibung1,4-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.

Verwenden1,4-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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