3,4,5-Trimethoxyphenol (HCID 69505)

Namen und Bezeichner

Bevorzugter Name: 3,4,5-Trimethoxyphenol
IUPAC: 3,4,5-trimethoxyphenol
Lokaler Name: 3,4,5-Trimethoxyphenol
Englischer Name: 3,4,5-Trimethoxyphenol
Summenformel: C9H12O4
Molmasse: 184.19

Namen und Synonyme

3,4,5-TrimethoxyphenolAntiarol642-71-7Phenol, 3,4,5-trimethoxy-WXG8D4R582EINECS 211-387-2AI3-38432CHEBI:2760DTXSID20214405TRIMETHOXYPHENOL, 3,4,5-3',4',5'-TRIMETHOXYPHENOLRefChem:485777

Weitere Namen anzeigen

Anitarol3,4,5-Trimethoxyphen1,3,5-TRIMETHOXYPHENOLAntiarol, 10 mM in DMSO3,4,5-Trimethoxyphenol 97%3,4,5-Trimethoxyphenol, 98.5+%3,4,5-TRIMETHOXYPHENOL 98%min

DTXCID80136896211-387-2MFCD000083893,4,5-trimethoxy-phenolantiaiol3,4,5-TRIMETHOXY PHENOLSpectrum_000525SpecPlus_000623

Datenbank-Bezeichner

CAS: 642-71-7
PubChem CID: 69505
DTXSID: DTXSID20214405
ChEMBL: CHEMBL1319047
ChEBI: CHEBI:2760
UNII: WXG8D4R582
EC Number: 211-387-2
Nikkaji: J107.381H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,5
Polarare Oberfläche (TPSA): 47,9 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 137

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index · 2 Einträge

1614；1599

3049；3049；3044；3060；3026；3060；3065

Collision Cross Section · 2 Einträge

133.5 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

145.13 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；130.28 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；132.66 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]；145.67 Å² [M+K]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 145 · 145-149 °C
Siedepunkt: 278.13 °C · 278.13°C (rough estimate)
Dichte: 1.2067 · 1.2067 (rough estimate)
Brechungsindex: 1.4345 · 1.4345 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in chloroform.
Aggregatzustand: Powder and/or Chunks
pka: 9.72 · 9.72±0.23(Predicted)
Farbe: Light yellow to beige to light brown
BRN: 1958573 · 1958573
InChI: 1S/C9H12O4/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5,10H,1-3H3
InChIKey: VTCDZPUMZAZMSB-UHFFFAOYSA-N
SMILES: COc1cc(O)cc(OC)c1OC
CAS Datenbank: 642 · 642-71-7(CAS DataBase Reference)
NIST chemische Informationen: 3 · Phenol, 3,4,5-trimethoxy-(642-71-7)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): 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, 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 45 reports by companies from 5 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

Sicherheitsdaten

wgk: 3
hs_code: 29095000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2

Chemie und Industrie

Anwendungen

Verwenden3,4,5-Trimethoxyphenol is a useful synthetic intermediate in the synthesis of Thymonin (T413210); a flavonoid compound with potential antioxidant activity against peroxyl radicals.