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
Weitere Namen anzeigen
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
- Formalladung
- 0
- Komplexität
- 169
Experimentelle und physikochemische Eigenschaften
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
- Löslichkeit
- Solubility in methanol is almost transparent.
- Aggregatzustand
- Chunks and Powder
- Farbe
- Yellow-beige
- 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 Datenbank
- 29668 · 29668-44-8(CAS DataBase Reference)
Sicherheit und Regulatorisches
GHS-Klassifizierung
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.
Gefahrenhinweise
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29329990
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- Speicherklasse
- 11 - Combustible Solids
Chemie und Industrie
Anwendungen
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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