6-Methoxy-1,2,3,4-tetrahydronaphthalin-1-on
6-Methoxy-alpha-tetralone
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Grundinformationen
- CAS
1078-19-9- Standard-SMILES
COc1ccc2c(c1)CCCC2=O- InChIKey
MNALUTYMBUBKNX-UHFFFAOYSA-N- Summenformel
- C11H12O2
- Durchschnittliche Molmasse
- 176,21 g/mol
- Monoisotopische Masse
- 176,08372962
Überblick
6-Methoxy-1-tetralone is a member of tetralins.
Namen und Bezeichner
- Bevorzugter Name
- 6-Methoxy-alpha-tetralone
- IUPAC
- 6-methoxy-3,4-dihydro-2H-naphthalen-1-one
- Lokaler Name
- 6-Methoxy-1,2,3,4-tetrahydronaphthalin-1-on
- Englischer Name
- 6-methoxy-1-tetralone
- Summenformel
- C11H12O2
- Molmasse
- 176.21
Namen und Synonyme
6-Methoxy-1-tetralone1078-19-96-methoxy-3,4-dihydronaphthalen-1(2H)-one6-Methoxy-alpha-tetralone6-methoxy-3,4-dihydro-2H-naphthalen-1-one1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy-6-Methoxy-3,4-dihydro-1(2H)-naphthalenone6-Methoxy-1,2,3,4-tetrahydronaphthalen-1-one6-Methoxy-.alpha.-tetralone3,4-Dihydro-6-methoxy-1(2H)-naphthalenoneDTXSID6057617EINECS 214-078-0
Weitere Namen anzeigen
6-Methoxy6-METHOXY TETRALONE6-Methoxy-1-tertralone
NSC 41700NSC-41700IA52U30635DTXCID70314066-Methoxy-1,2,3,4-tetrahydro-1-naphthalenoneEC 214-078-01-oxo-1,2,3,4-tetrahydro-6-methoxynaphthalene1,2,3,4-TETRAHYDRO-6-METHOXY-1-NAPHTHALENONE
Datenbank-Bezeichner
- CAS
1078-19-9- PubChem CID
- 14112
- DTXSID
DTXSID6057617- ChEMBL
CHEMBL1900603- ChEBI
CHEBI:194913- UNII
- IA52U30635
- EC Number
- 214-078-0
- Nikkaji
- J7.239G
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 2
- Polarare Oberfläche (TPSA)
- 26,3 Ų
- H-Brücken-Donoren
- 0
- H-Brücken-Akzeptoren
- 2
- Frei drehbare Bindungen
- 1
- Schwere Atome
- 13
- Formalladung
- 0
- Komplexität
- 200
Experimentelle und physikochemische Eigenschaften
Chemical ClassesOther Classes -> Aromatic Ketones
Physical DescriptionSolid; [Merck Index] Light yellow crystalline powder; [Alfa Aesar MSDS]
Physikochemische Eigenschaften
- Schmelzpunkt
- 77 · 77-79 °C (lit.)
- Siedepunkt
- 171 °C/11 · 171 °C/11 mmHg (lit.)
- Dichte
- 1.0558 · 1.0558 (rough estimate)
- Brechungsindex
- 1.525 · 1.5250 (estimate)
- Flammpunkt
- 171 °C/11mm · 171°C/11mm
- storage temp.
- Sealed in dry,Room Temperature
- Aggregatzustand
- Fine Crystalline Powder
- Farbe
- Yellow to light brown
- PH
- 5.96 at · 5.96 at 23℃ and 10g/L
- Merck
- 14 · 14,6000
- BRN
- 972739 · 972739
- InChI
- 1S/C11H12O2/c1-13-9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3
- InChIKey
- MNALUTYMBUBKNX-UHFFFAOYSA-N
- SMILES
- COc1ccc2C(=O)CCCc2c1
- CAS Datenbank
- 1078 · 1078-19-9(CAS DataBase Reference)
- NIST chemische Informationen
- 1 · 1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy-(1078-19-9)
- EPA chemische Informationen
- 1 · 1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy- (1078-19-9)
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 56 reports by companies from 4 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Regulatory Information
Status: Active Update: 01-11-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/15925
1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryMay cause irritation; [Alfa Aesar MSDS]
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29145000
- risk_code
- 22-36/37/38-20/21/22
- hazard_code
- Xn,Xi
- hazard_note
- Irritant
- safety_code
- 24/25-36-26
- Speicherklasse
- 11 - Combustible Solids
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 3Skin Sens. 1B
Chemie und Industrie
Verwendung und Herstellung
UsesUsed to make estrane derivatives and 19-norsteroids; [Merck Index]
General Manufacturing Information1(2H)-Naphthalenone, 3,4-dihydro-6-methoxy-: ACTIVE
Anwendungen
Verwenden6-Methoxy-1-tetralone is a reagent useful in the synthesis of (2-(furanyl)vinyl)-1-tetralone chalcones which possesses anticancer agents and inducers of apoptosis.
Darstellung
synthetische(1) Reacting anisole with an acylating agent in Lewis acid and a solvent at the temperature of-10-40 ℃ to generate an intermediate 1, wherein the molar ratio of the Lewis acid to the acylating agent to the anisole is 1-10: 1-10: 1, the Lewis acid is selected from one or more of concentrated sulfuric acid, phosphoric acid, polyphosphoric acid, zinc chloride, aluminum trichloride, superacid and heteropoly acid; (2) the intermediate 1 does not need to be separated, the temperature is raised to 70-120 ℃, and the intermediate 1 continues to react to generate 6-methoxy-1-tetralone; (3) cooling the reaction product, adding water to stop the reaction, extracting, purifying and desolventizing to obtain a crude product of the 6-methoxy-1-tetralone, and refining the crude product by a solvent to obtain a high-purity product.
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