Methyl-2,3-dihydroxybenzoat

Methyl 2,3-Dihydroxybenzoate

HCID 75484CAS 2411-83-8

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Grundinformationen

Standard-SMILES: COC(=O)c1cccc(O)c1O
InChIKey: DOAJWTSNTNAEIY-UHFFFAOYSA-N
Summenformel: C8H8O4
Durchschnittliche Molmasse: 168,15 g/mol
Monoisotopische Masse: 168,04225874

Überblick

Methyl 2,3-dihydroxybenzoate has been reported in Cedronella canariensis with data available.

Namen und Bezeichner

Bevorzugter Name: Methyl 2,3-Dihydroxybenzoate
IUPAC: methyl 2,3-dihydroxybenzoate
Lokaler Name: Methyl-2,3-dihydroxybenzoat
Englischer Name: methyl 2,3-dihydroxybenzoate
Summenformel: C8H8O4
Molmasse: 168.15

Namen und Synonyme

Methyl 2,3-dihydroxybenzoate2411-83-8o-Pyrocatechuic acid, methyl esterBenzoic acid, 2,3-dihydroxy-, methyl esterDTXSID20178836EINECS 219-317-2AI3-20956Methyl 2NSC 1741473-Dihydroxybenzoate3-Dihydroxybenzoic acidRefChem:157211

Weitere Namen anzeigen

Fluopyram Impurity 72,3-Dihydroxy methyl benzoateMethyl2,3-Dihydroxybenzoate>2,3-dihydroxybenzoic acid Methyl

DTXCID80101327Methyl 2,3-dihydroxybenzoic acid219-317-2DOAJWTSNTNAEIY-UHFFFAOYSA-N2,3-Dihydroxybenzoic Acid Methyl EsterMFCD000395202,3-Dihydroxy-benzoic acid methyl esterMethyl 2,3-dihydroxy-benzoate

Datenbank-Bezeichner

CAS: 2411-83-8
PubChem CID: 75484
DTXSID: DTXSID20178836
ChEMBL: CHEMBL448062
UNII: VFY35H6NLB
EC Number: 219-317-2
Nikkaji: J216.055B

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: 78 to · 78.0 to 82.0 °C
Siedepunkt: 96 °C/3.5mmHg · 96°C/3.5mmHg(lit.)
Dichte: 1.354 · 1.354±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Aggregatzustand: powder to crystal
pka: 8.98 · 8.98±0.10(Predicted)
Farbe: White to Gray to Red
InChI: InChI=1S/C8H8O4/c1-12-8(11)5-3-2-4-6(9)7(5)10/h2-4,9-10H,1H3
InChIKey: DOAJWTSNTNAEIY-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC(O)=C1O
LogP: 2.06 · 2.060 (est)
CAS Datenbank: 2411 · 2411-83-8

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Warning

H302 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.