1-(2-Hydroxy-5-methoxyphenyl)ethan-1-on

1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one

HCID 69714CAS 705-15-7

Teilstruktursuche Ähnliche Strukturen suchen

Grundinformationen

Standard-SMILES: COc1ccc(O)c(C(C)=O)c1
InChIKey: MLIBGOFSXXWRIY-UHFFFAOYSA-N
Summenformel: C9H10O3
Durchschnittliche Molmasse: 166,17 g/mol
Monoisotopische Masse: 166,06299418

Namen und Bezeichner

Bevorzugter Name: 1-(2-Hydroxy-5-methoxyphenyl)ethan-1-one
IUPAC: 1-(2-hydroxy-5-methoxyphenyl)ethanone
Lokaler Name: 1-(2-Hydroxy-5-methoxyphenyl)ethan-1-on
Englischer Name: 2'-Hydroxy-5'-methoxyacetophenone
Summenformel: C9H10O3
Molmasse: 166.17

Namen und Synonyme

2'-Hydroxy-5'-methoxyacetophenone1-(2-Hydroxy-5-methoxyphenyl)ethanone1-(2-Hydroxy-5-methoxyphenyl)ethan-1-oneEthanone, 1-(2-hydroxy-5-methoxyphenyl)-EINECS 211-882-3AI3-26008DTXSID40220765NSC 338218RefChem:4222072'Hydroxy5'methoxyacetophenoneDTXCID701432561(2Hydroxy5methoxyphenyl)ethan1one

Weitere Namen anzeigen

2'-HydroASISCHEM D38760sulfosulfamic acid2'-Hydroxy-5'-methoxyacetophene

Ethanone, 1(2hydroxy5methoxyphenyl)211-882-3705-15-72-Hydroxy-5-methoxyacetophenoneMFCD000087315-Methoxy-2-hydroxyacetophenoneAcetophenone, 2'-hydroxy-5'-methoxy-1-(2-hydroxy-5-methoxy-phenyl)-ethanone

Datenbank-Bezeichner

CAS: 705-15-7
PubChem CID: 69714
DTXSID: DTXSID40220765
ChEMBL: CHEMBL5266130
EC Number: 211-882-3
Nikkaji: J47.693E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 46,5 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 167

Experimentelle und physikochemische Eigenschaften

Physical DescriptionYellow crystalline powder; [Alfa Aesar MSDS]

Kovats Retention Index · 2 Einträge

1416

1422.3；1461.3

Physikochemische Eigenschaften

Schmelzpunkt: 52 °C · 52 °C(lit.)
Siedepunkt: 254.38 °C · 254.38°C (rough estimate)
Dichte: 1.1708 · 1.1708 (rough estimate)
Brechungsindex: 1.55 · 1.5500 (estimate)
Flammpunkt: 230 °F · >230 °F
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Soluble in Chloroform,Dichloromethane,Ethyl Acetate,DMSO,Acetone,etc.
Aggregatzustand: Crystalline Powder
pka: 10.65 · 10.65±0.18(Predicted)
Farbe: Yellow
Geruch (Odor): Aromatic, somewhat medicinal, warm, woody -the herbaceous odour of good tenacity.
BRN: 1239364 · 1239364
InChI: 1S/C9H10O3/c1-6(10)8-5-7(12-2)3-4-9(8)11/h3-5,11H,1-2H3
InChIKey: MLIBGOFSXXWRIY-UHFFFAOYSA-N
SMILES: COc1ccc(O)c(c1)C(C)=O
CAS Datenbank: 705 · 705-15-7(CAS DataBase Reference)
NIST chemische Informationen: 1 · Ethanone, 1-(2-hydroxy-5-methoxyphenyl)-(705-15-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (83.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (16.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Acetophenone.

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Dam. 1 (83.3%)；Eye Irrit. 2 (16.7%)；STOT SE 3 (97.9%)

Sicherheitsdaten

wgk: 3
hs_code: 29145090
risk_code: 37/38-41-36/37/38
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-37/39-36/37/39-22
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Dam. 1Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden2′-Hydroxy-5′-methoxyacetophenone is observed as a side reaction product of elbs persulphate oxidation of phenols. 2-Hydroxy-5-methoxyacetophenone is also used to prepare substituted chromanone and chromone derivatives as sirtuin 2-selective inhibitors.

Darstellung

synthetischereparation by reaction of dimethyl sulfate on 2,5-dihydroxyacetophenone, with potassium carbonate in acetone at r.t. (74%) ; with aqueous sodium hydroxide solution at reflux (35%).