2',4'-Dihydroxy-3'-propylacetophenone
Grundinformationen
- CAS
40786-69-4- Standard-SMILES
CCCc1c(O)ccc(C(C)=O)c1O- InChIKey
QGGRBWUQXAFYEC-UHFFFAOYSA-N- Summenformel
- C11H14O3
- Durchschnittliche Molmasse
- 194,23 g/mol
- Monoisotopische Masse
- 194,09429431
Namen und Bezeichner
- Bevorzugter Name
- 2',4'-Dihydroxy-3'-propylacetophenone
- IUPAC
- 1-(2,4-dihydroxy-3-propylphenyl)ethanone
- Englischer Name
- 2',4'-Dihydroxy-3'-propylacetophenone
- Summenformel
- C11H14O3
- Molmasse
- 194.23
Namen und Synonyme
2',4'-DIHYDROXY-3'-PROPYLACETOPHENONERefChem:439424627-597-640786-69-41-(2,4-dihydroxy-3-propylphenyl)ethanone1-(2,4-Dihydroxy-3-propylphenyl)ethan-1-oneMFCD000686162,4-Dihydroxy-3-PropylacetophenoneEthanone, 1-(2,4-dihydroxy-3-propylphenyl)-1-[2,4-dihydroxy-3-propylphenyl)ethanoneEthanone,1-(2,4-dihydroxy-3-propylphenyl)-1-(2,4-dihydroxy-3-propyl-phenyl)ethanone
Weitere Namen anzeigen
4-dihydroxy-3-propylphenyl)-Dihydroxy-3'-Propylacetophenone2',4'-Dihydroxy-3'-pyopylacetophene(2,4-Dihydroxy-3-n-propylphenyl)ethanone2,2-dihydroxy-1-(3-propylphenyl)ethanone2',4'-DIHYDROXY-3'-PROPYLACETOPHENONE, 9 9%
SCHEMBL480388SCHEMBL6932259SCHEMBL30736074DTXSID80379448QGGRBWUQXAFYEC-UHFFFAOYSA-N2',4'-dihydroxy-3'-propyl aceCS-M09272,4-di-hydroxy-3-propylacetophenone
Datenbank-Bezeichner
- CAS
40786-69-4- PubChem CID
- 2775198
- DTXSID
DTXSID80379448- EC Number
- 627-597-6
- Nikkaji
- J282.497C
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 57,5 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 3
- Frei drehbare Bindungen
- 3
- Schwere Atome
- 14
- Formalladung
- 0
- Komplexität
- 203
Physikochemische Eigenschaften
- Schmelzpunkt
- 124 · 124-127 °C (lit.)
- Siedepunkt
- 361 · 361.0±12.0 °C(Predicted)
- Dichte
- 1.162 · 1.162±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform (Slightly), Methanol (Slightly)
- Aggregatzustand
- Solid
- pka
- 8.49 · 8.49±0.23(Predicted)
- Farbe
- Light Brown
- InChI
- 1S/C11H14O3/c1-3-4-9-10(13)6-5-8(7(2)12)11(9)14/h5-6,13-14H,3-4H2,1-2H3
- InChIKey
- QGGRBWUQXAFYEC-UHFFFAOYSA-N
- SMILES
- CCCc1c(O)ccc(C(C)=O)c1O
- CAS Datenbank
- 40786 · 40786-69-4(CAS DataBase Reference)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Warning
H315 (100%): 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 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 2914500090
- risk_code
- 36/37/38
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 26-36
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
Chemie und Industrie
Anwendungen
Verwenden1-(2,4-Dihydroxy-3-propylphenyl)ethanone is a reactant used in the synthesis of 2’-hydroxychalcones which affect cell growth inihibition , initiates apoptosis in human tumor cell lines.
Darstellung
synthetischePreparation by reaction of acetonitrile on 2-propylresorcinol (Hoesch reaction) (86%).
Zugehörige Reaktionen
245
Notizen zur Verbindung
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