4-Hydroxy-3,5-dimethoxyphenylessigsure

4-Hydroxy-3,5-dimethoxyphenylacetic acid

HCID 78093CAS 4385-56-2

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Grundinformationen

Standard-SMILES: COc1cc(CC(=O)O)cc(OC)c1O
InChIKey: BQBQKSSTFGCRQL-UHFFFAOYSA-N
Summenformel: C10H12O5
Durchschnittliche Molmasse: 212,2 g/mol
Monoisotopische Masse: 212,06847348

Namen und Bezeichner

Bevorzugter Name: 4-Hydroxy-3,5-dimethoxyphenylacetic acid
IUPAC: 2-(4-hydroxy-3,5-dimethoxyphenyl)acetic acid
Lokaler Name: 4-Hydroxy-3,5-dimethoxyphenylessigsure
Englischer Name: 3,5-DIMETHOXY-4-HYDROXYPHENYLACETIC ACID
Summenformel: C10H12O5
Molmasse: 212.2

Namen und Synonyme

4385-56-23,5-Dimethoxy-4-hydroxyphenylacetic acid4-Hydroxy-3,5-dimethoxyphenylacetic acidEINECS 224-494-4DTXSID60195961RefChem:523786DTXCID00118452224-494-42-(4-hydroxy-3,5-dimethoxyphenyl)acetic acidHomosyringic acid(4-Hydroxy-3,5-dimethoxyphenyl)acetic acidMFCD00016834

Weitere Namen anzeigen

SKL313RARECHEM AL BO 05934-Hydroxy-3,5-dimethoxyphenylaceticAcid>(4-Hydroxy-3,5-dimethoxyphenyl)acetic acid3,5-Dimethoxy-4-hydroxyphenylacetic acid 97%

Benzeneacetic acid, 4-hydroxy-3,5-dimethoxy-4-Hydroxy-3,5-dimethoxybenzeneacetic acidPF87DAP3MKSCHEMBL1278855AKOS015851338FD55017FS-5121DB-022074

Datenbank-Bezeichner

CAS: 4385-56-2
PubChem CID: 78093
DTXSID: DTXSID60195961
UNII: PF87DAP3MK
EC Number: 224-494-4
Nikkaji: J13.629H

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 76 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 5
Frei drehbare Bindungen: 4
Schwere Atome: 15
Formalladung: 0
Komplexität: 204

Physikochemische Eigenschaften

Schmelzpunkt: 127 · 127-131 °C (lit.)
Siedepunkt: 397.1 · 397.1±37.0 °C(Predicted)
Dichte: 1.299 · 1.299±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
Aggregatzustand: powder to crystal
pka: 4.29 · 4.29±0.10(Predicted)
Farbe: White to Orange to Green
InChI: 1S/C10H12O5/c1-14-7-3-6(5-9(11)12)4-8(15-2)10(7)13/h3-4,13H,5H2,1-2H3,(H,11,12)
InChIKey: BQBQKSSTFGCRQL-UHFFFAOYSA-N
SMILES: COc1cc(CC(O)=O)cc(OC)c1O
CAS Datenbank: 4385 · 4385-56-2(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (13%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (10.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 4 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.