Methyl 3,4-Dihydroxybenzoate

HCID 287064CAS 2150-43-8

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Grundinformationen

Standard-SMILES: COC(=O)c1ccc(O)c(O)c1
InChIKey: CUFLZUDASVUNOE-UHFFFAOYSA-N
Summenformel: C8H8O4
Durchschnittliche Molmasse: 168,15 g/mol
Monoisotopische Masse: 168,04225874

Überblick

Methyl 3,4-dihydroxybenzoate is a methyl ester resulting from the formal condensation of the carboxy group of 3,4-dihydroxybenzoic acid with methanol. It has a role as an antioxidant, a neuroprotective agent and a plant metabolite. It is a methyl ester and a member of catechols. It is functionally related to a 3,4-dihydroxybenzoic acid.

Namen und Bezeichner

Bevorzugter Name: Methyl 3,4-Dihydroxybenzoate
IUPAC: methyl 3,4-dihydroxybenzoate
Englischer Name: Methyl 3,4-dihydroxybenzoate
Summenformel: C8H8O4
Molmasse: 168.15

Namen und Synonyme

Methyl 3,4-dihydroxybenzoate2150-43-8Methyl protocatechuate3,4-Dihydroxybenzoic acid methyl esterProtocatechuic acid, methyl esterBenzoic acid, 3,4-dihydroxy-, methyl esterNSC-146458G72J90268XCHEBI:132366DTXSID20301804MDHB compoundRefChem:45424

Weitere Namen anzeigen

NSC 146458RARECHEM AL BF 0069Methyl 3,4-dihydroxyProtocatechuic acid methyl3,4-Dihydroxy MetDyl Benzoate3,4-dihydroxy-2-methylbenzoateMethyl3,4-Dihydroxybenzoate>

DTXCID70252938677-539-9Protocatechuic Acid Methyl EsterMFCD00016437methyl 3,4-bis(oxidanyl)benzoateCHEMBL486027Methyl3,4-Dihydroxybenzoate3,4-dihydroxy-benzoic acid methyl ester

Datenbank-Bezeichner

CAS: 2150-43-8
PubChem CID: 287064
DTXSID: DTXSID20301804
ChEMBL: CHEMBL486027
ChEBI: CHEBI:132366
UNII: G72J90268X
EC Number: 677-539-9
Nikkaji: J45.023E

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,5
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 168

Physikochemische Eigenschaften

Schmelzpunkt: 134 · 134-135°C
Siedepunkt: 120 · 120-180 °C(Press: 1.5 Torr)
Dichte: 1.354 · 1.354±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 8.19 · 8.19±0.18(Predicted)
Farbe: White to Off-White
BRN: 1637939 · 1637939
CAS Datenbank: 2150 · 2150-43-8(CAS DataBase Reference)
NIST chemische Informationen: 3 · Benzoic acid, 3,4-dihydroxy-, methyl ester(2150-43-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]

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 9 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.