Methyl 3,5-dihydroxyphenylacetate

HCID 579787CAS 4724-10-1

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Grundinformationen

Standard-SMILES: COC(=O)Cc1cc(O)cc(O)c1
InChIKey: LMLSBPHXMGSGCR-UHFFFAOYSA-N
Summenformel: C9H10O4
Durchschnittliche Molmasse: 182,17 g/mol
Monoisotopische Masse: 182,0579088

Namen und Bezeichner

Bevorzugter Name: Methyl 3,5-dihydroxyphenylacetate
IUPAC: methyl 2-(3,5-dihydroxyphenyl)acetate
Englischer Name: Methyl 3,5-dihydroxyphenylacetate
Summenformel: C9H10O4
Molmasse: 182.17

Namen und Synonyme

Methyl 3,5-dihydroxyphenylacetate4724-10-1DTXSID20342212RefChem:814675DTXCID40293292627-596-0methyl 2-(3,5-dihydroxyphenyl)acetateMethyl (3,5-dihydroxyphenyl)acetateMFCD00091620Methyl 2-(3,5-Dihydroxyphenyl)ethanoate3,5-dihydroxyphenylacetic acid methyl estermethyl(3,5-dihydroxyphenyl)acetate

Weitere Namen anzeigen

Methyl 3,5-dihyroxyphenylacetateMethyl 3,5-dihydroxyphenylacetate 97%3,5-Dihdyroxyphenylacetic acid methyl ester

Methyl 3,5-dihydroxyphenylacetate, 97%methyl[3,5-dihydroxyphenyl]acetatebenzeneacetic acid, 3,5-dihydroxy-, methyl esterMethyl (3,5-dihydroxyphenyl)acetate #3,5-dihydroxyphenyl acetic acid methyl estermethyl [3,5-dihydroxyphenyl]acetateXQI3,5-Dihydroxyphenylacetic acid, methyl ester

Datenbank-Bezeichner

CAS: 4724-10-1
PubChem CID: 579787
DTXSID: DTXSID20342212
ChEMBL: CHEMBL540934
EC Number: 627-596-0
Nikkaji: J1.283.887E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 170

Physikochemische Eigenschaften

Schmelzpunkt: 109 · 109-112 °C (lit.)
Siedepunkt: 333.3 · 333.3±11.0 °C(Predicted)
Dichte: 1.309 · 1.309±0.06 g/cm3(Predicted)
storage temp.: 2 · Storage temp. 2-8°C
pka: 9.13 · 9.13±0.11(Predicted)
InChI: 1S/C9H10O4/c1-13-9(12)4-6-2-7(10)5-8(11)3-6/h2-3,5,10-11H,4H2,1H3
InChIKey: LMLSBPHXMGSGCR-UHFFFAOYSA-N
SMILES: COC(=O)Cc1cc(O)cc(O)c1
CAS Datenbank: 4724 · 4724-10-1(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

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.