Methyl 2,6-dihydroxybenzoate

HCID 519869CAS 2150-45-0

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Grundinformationen

Standard-SMILES: COC(=O)c1c(O)cccc1O
InChIKey: WCQZCKUNZVMBDC-UHFFFAOYSA-N
Summenformel: C8H8O4
Durchschnittliche Molmasse: 168,15 g/mol
Monoisotopische Masse: 168,04225874

Überblick

Methyl 2,6-dihydroxybenzoate is a member of phenols and a benzoate ester. It is functionally related to a salicylic acid.

Namen und Bezeichner

Bevorzugter Name: Methyl 2,6-dihydroxybenzoate
IUPAC: methyl 2,6-dihydroxybenzoate
Englischer Name: METHYL 3,5-DIHYDROXYBENZOATE
Summenformel: C8H8O4
Molmasse: 168.15

Namen und Synonyme

Methyl 2,6-dihydroxybenzoate2150-45-0Benzoic acid, 2,6-dihydroxy-, methyl esterDTXSID40334174RefChem:812979DTXCID50285264624-891-62,6-Dihydroxybenzoic acid methyl esterMFCD00059619.gamma.-Resorcylic acid, methyl esterSCHEMBL1519936CHEMBL2333586

Weitere Namen anzeigen

AKOS 227-38RARECHEM AL BF 0252METHYL-A-RESORCYLATEALPHA-RESORCYLIC ACID METMethyl2,6-Dihydroxybenzoate>DihydroxybenziocacidmethylesterMethyl 2,6-dihydroxybenzoate 97%GAMMA-RESORCYLIC ACID METHYL ESTERALPHA-RESORCYLIC ACID METHYL ESTER

AKOS015890821HY-W0011542,6-Dihydroxybenzoic acid, methyl esterD1461AMY18433Methyl2,6-dihydroxybenzoateLL97SP38ZDorb1984179

Datenbank-Bezeichner

CAS: 2150-45-0
PubChem CID: 519869
DTXSID: DTXSID40334174
ChEMBL: CHEMBL2333586
ChEBI: CHEBI:192874
UNII: LL97SP38ZD
EC Number: 624-891-6
Nikkaji: J125.932F

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 66,8 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 12
Formalladung: 0
Komplexität: 158

Physikochemische Eigenschaften

Schmelzpunkt: 67 · 67-70 °C (lit.)
Siedepunkt: 253.6 · 253.6±20.0 °C(Predicted)
Dichte: 1.354 · 1.354±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Acetone (Slightly), Methanol (Slightly)
Aggregatzustand: Solid
pka: 9.24 · 9.24±0.10(Predicted)
Farbe: Light Brown
InChI: InChI=1S/C8H8O4/c1-12-8(11)7-5(9)3-2-4-6(7)10/h2-4,9-10H,1H3
InChIKey: WCQZCKUNZVMBDC-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=C(O)C=CC=C1O
LogP: 2.29 · 2.290 (est)
CAS Datenbank: 2150 · 2150-45-0(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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.