4-Methoxysalicylsure

4-Methoxysalicylic Acid

HCID 75231CAS 2237-36-7

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Grundinformationen

Standard-SMILES: COc1ccc(C(=O)O)c(O)c1
InChIKey: MRIXVKKOHPQOFK-UHFFFAOYSA-N
Summenformel: C8H8O4
Durchschnittliche Molmasse: 168,15 g/mol
Monoisotopische Masse: 168,04225874

Überblick

2-hydroxy-4-methoxybenzoic acid is a methoxybenzoic acid that is benzoic acid substituted by hydroxy and methoxy groups at positions 2 and 4, respectively. It has a role as a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 2-hydroxy-4-methoxybenzoate.

Namen und Bezeichner

Bevorzugter Name: 4-Methoxysalicylic Acid
IUPAC: 2-hydroxy-4-methoxybenzoic acid
Lokaler Name: 4-Methoxysalicylsure
Englischer Name: 4-Methoxysalicylic acid
Summenformel: C8H8O4
Molmasse: 168.15

Namen und Synonyme

4-Methoxysalicylic acid2-Hydroxy-4-methoxybenzoic acid2237-36-7EINECS 218-801-0DTXSID50176906NSC 94304RefChem:524846DTXCID7099397218-801-0Benzoic acid, 2-hydroxy-4-methoxy-MFCD000024502-hydroxy-4-methoxy-benzoic acid

Weitere Namen anzeigen

AKOS 210-044-MethoxysaLASISCHEM D133574-MethoxysalicylicRARECHEM AL BE 00384-Methoxysalicylic a4-METHOXYSALICILICACIDP-MethoxysalicylicAcid

2-Hydroxy-p-anisic Acid4-methoxy salicylic acid2-Hydroxy-4-methoxybenzoicacidOXYBENZONE_met0124-methoxy-salicylic acidDIOXYBENZONE_met015NCIOpen2_001552MLS000517276

Datenbank-Bezeichner

CAS: 2237-36-7
PubChem CID: 75231
DTXSID: DTXSID50176906
ChEMBL: CHEMBL507095
ChEBI: CHEBI:167809
EC Number: 218-801-0
Nikkaji: J213.133A

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: 168

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Collision Cross Section120.33 Å² [M+H-H2O]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

Physikochemische Eigenschaften

Schmelzpunkt: 158 · 158-159 °C(lit.)
Siedepunkt: 217.07 °C · 217.07°C (rough estimate)
Dichte: 1.1816 · 1.1816 (rough estimate)
Brechungsindex: 1.4611 · 1.4611 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: Powder
pka: 3.22 · 3.22±0.10(Predicted)
Farbe: Off-white to beige
InChI: InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11)
InChIKey: MRIXVKKOHPQOFK-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OC)C=C1O
LogP: 2.24 · 2.240 (est)
CAS Datenbank: 2237 · 2237-36-7(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 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.