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1-(1,3-Benzodioxol-5-yl)propan-1-on
3,4-(METHYLENEDIOXY)PROPIOPHENONE · ai3-31258 · NSC 29484 · 5-PROPIONYL-1,3-BENZODIOXOLE · 1,3-BENZODIOXOLE-5-PROPANOYL · 5-Propanoyl-1,3-benzodioxole · 3,4-5(Methylenedioxy)propiophenone · 1-(1,3-benzodioxol-5-yl)-1-propanon
Identifikatoren & physikalische Daten
| CAS No. | 28281-49-4 |
|---|---|
| Summenformel | C10H10O3 |
| Durchschnittliche Molmasse | 178,18 g/mol |
| Monoisotopische Masse | 178,06299418 g/mol |
| SMILES | CCC(=O)c1ccc2c(c1)OCO2 |
| InChIKey | RVBJGSPBFIUTTR-UHFFFAOYSA-N |
| PubChem CID | 95682 |
| ChEMBL | CHEMBL453952 |
| ChEBI | CHEBI:167427 |
| EC No. | 248-937-6 |
| DTXSID | DTXSID00182532 |
| Lokaler Name | 1-(1,3-Benzodioxol-5-yl)propan-1-on |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 202 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 34-36°C |
| Siedepunkt | 165-168°C 20mm |
| Dichte | 1,21 g/cm3 |
| Flammpunkt | 165-168°C/20mm |
| Löslichkeit | Chloroform (Slightly), Ethyl Acetate (Slightly), Methanol (Slightly) |
| Aggregatzustand | Low-Melting Solid |
| Farbe | Off-White to Light Brown |
| BRN | 165729 |
| InChI | InChI=1S/C10H10O3/c1-2-8(11)7-3-4-9-10(5-7)13-6-12-9/h3-5H,2,6H2,1H3 |
| InChIKey | RVBJGSPBFIUTTR-UHFFFAOYSA-N |
| SMILES | C(C1=CC=C2OCOC2=C1)(=O)CC |
| CAS Datenbank | 28281-49-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.6% (1 of 39) of reports.WarningH302 (97.4%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P273, P301+P317, P330, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | REACH registered substance: 1-(1,3-benzodioxol-5-yl)propan-1-one (EC: 248-937-6) |
| Hazard Classes and Categories | Acute Tox. 4 (97.4%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| RTECS-Nr. | UC0440600 |
| R-Sätze (R) | 33-22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralAquatic Chronic 2 |
Anwendungen & Verwendung
Beschreibung
3′,4′-(Methylenedioxy)propiophenone, also known as 3,4-(Methylenedioxy)phenyl-1-propanone (MDP1P), is a member of the benzodioxole family, which is a five-membered heterocyclic compound. This compound is a phenylpropanoid found in some plants of the genus Piper and is an isomer of 3,4-methylenedioxyphenyl-2-propanone (MDP2P).
Verwenden
Intermediate in the production of Isosafrole and Ethylone.