7-Methoxybenzo-1,3-dioxol-5-carboxaldehyd

1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-

HCID 22016

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Grundinformationen

CAS: 5780-07-4
Standard-SMILES: COc1cc(C=O)cc2c1OCO2
InChIKey: LOFRBHZYZCIOJO-UHFFFAOYSA-N
Summenformel: C9H8O4
Durchschnittliche Molmasse: 180,16 g/mol
Monoisotopische Masse: 180,04225874

Überblick

1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- has been reported in Magnolia denudata with data available.

Namen und Bezeichner

Bevorzugter Name: 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-
IUPAC: 7-methoxy-1,3-benzodioxole-5-carbaldehyde
Lokaler Name: 7-Methoxybenzo-1,3-dioxol-5-carboxaldehyd
Englischer Name: MYRISTICIN ALDEHYDE
Summenformel: C9H8O4
Molmasse: 180.16

Namen und Synonyme

5780-07-41,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-Myristicinaldehyde7-Methoxybenzo-1,3-dioxole-5-carboxaldehydeDTXSID9064001EINECS 227-304-8AI3-242907-METHYOXY-1,3-BENZODIOXOLE-5-CARBOXALDEHYDERefChem:413847DTXCID3042265227-304-8Myristicin aldehyde

Weitere Namen anzeigen

7-methoxy-3-benzodioxole-5-carboxaldehyde5-Methoxypiperonal , (Myristicin Aldehyde)5-Methoxy-3,4-(methylenedioxy)benzaldehyde3,4-(Methylenedioxy)-5-methoxybenzaldehyde

5-methoxypiperonal7-METHOXYBENZO[D][1,3]DIOXOLE-5-CARBALDEHYDE3-Methoxy-4,5-methylenedioxybenzaldehyde7-Methoxy-1,3-benzodioxole-5-carbaldehyde3-Methoxypiperonal7-methoxy-1,3-benzodioxole-5-carboxaldehyde7-Methoxy-benzo[1,3]dioxole-5-carbaldehyde7-methoxy-2H-1,3-benzodioxole-5-carbaldehyde

Datenbank-Bezeichner

CAS: 5780-07-4
PubChem CID: 22016
DTXSID: DTXSID9064001
ChEMBL: CHEMBL3577782
UNII: 5NVX6YPV6E
EC Number: 227-304-8
Nikkaji: J218.042A

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,2
Polarare Oberfläche (TPSA): 44,8 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 194

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 130 · 130-132°C
Siedepunkt: 110 · 110-115 °C(Press: 0.5 Torr)
Dichte: 1.321 · 1.321±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: solid
Wasserlöslichkeit: Insoluble in water.
BRN: 384077 · 384077
InChI: 1S/C9H8O4/c1-11-7-2-6(4-10)3-8-9(7)13-5-12-8/h2-4H,5H2,1H3
InChIKey: LOFRBHZYZCIOJO-UHFFFAOYSA-N
SMILES: COc1cc(C=O)cc2OCOc12
LogP: 1.31 · 1.310 (est)
CAS Datenbank: 5780 · 5780-07-4(CAS DataBase Reference)
EPA chemische Informationen: 1 · 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy- (5780-07-4)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, 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.

Gefahrenhinweise

Regulatory InformationChemical: 1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (50%)

Sicherheitsdaten

wgk: WGK 3
tsca: TSCA listed
risk_code: 36/37/38
safety_code: 26-36/37/39
hazard_class: IRRITANT
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Aquatic Chronic 2

Chemie und Industrie

Verwendung und Herstellung

General Manufacturing Information1,3-Benzodioxole-5-carboxaldehyde, 7-methoxy-: INACTIVE

Anwendungen

Verwenden5-Methoxypiperonal is used in the synthesis of oxazole combretastatin A-4 analogs showing anti-tumor activity. It is also used in the synthesis of endothelin-A antagonist ABT-546, and further in the synthesis of antidepressant rolipram.