2-Hydroxy-6-methoxybenzoic acid

HCID 591524CAS 3147-64-6

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Grundinformationen

Standard-SMILES: COc1cccc(O)c1C(=O)O
InChIKey: AAUQLHHARJUJEH-UHFFFAOYSA-N
Summenformel: C8H8O4
Durchschnittliche Molmasse: 168,15 g/mol
Monoisotopische Masse: 168,04225873

Namen und Bezeichner

Bevorzugter Name: 2-Hydroxy-6-methoxybenzoic acid
IUPAC: 2-hydroxy-6-methoxybenzoic acid
Englischer Name: 6-Methoxysalicylic acid
Summenformel: C8H8O4
Molmasse: 168.15

Namen und Synonyme

2-Hydroxy-6-methoxybenzoic acid3147-64-6DTXSID60343682RefChem:473315DTXCID90294759626-007-4824-894-46-Methoxysalicylic acidMFCD00674090Benzoic acid, 2-hydroxy-6-methoxy-6-MethoxysalicylsaureSCHEMBL973470

Weitere Namen anzeigen

jyjbjs6-MethoxysalicilicRARECHEM AL BE 15016-MethoxysalicylicAcid>6-Methoxysalicylic acid 98%6-Hydroxy-2-methoxybenzoic acid

PD054432SY047059M1941EN300-182671O108002-Hydroxy-6-methoxybenzenecarboxylic Acid;6-Hydroxy-o-anisic AcidAMY18254

Datenbank-Bezeichner

CAS: 3147-64-6
PubChem CID: 591524
DTXSID: DTXSID60343682
ChEMBL: CHEMBL3093473
ChEBI: CHEBI:169986
EC Number: 626-007-4
Nikkaji: J141.666I

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
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 · 134-138
Siedepunkt: 330.4 · 330.4±27.0 °C(Predicted)
Dichte: 1.351 · 1.351±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
Löslichkeit: Chloroform (Slightly), Methanol (Slightly)
pka: 2.98 · 2.98±0.25(Predicted)
Aggregatzustand: Powder
Farbe: White
InChI: InChI=1S/C8H8O4/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey: AAUQLHHARJUJEH-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(OC)C=CC=C1O
CAS Datenbank: 3147 · 3147-64-6(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.7%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 44 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.7%)

Sicherheitsdaten

wgk: 3
hs_code: 29189900
risk_code: 36/37/38-20/21/22
hazard_code: Xi,Xn
safety_code: 26-36
Speicherklasse: 11 - Combustible Solids
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3

Chemie und Industrie

Anwendungen · 1 Eintrag

Verwenden6-Methoxysalicylic acid has been used to fabricate a dummy template molecule required for the preparation of dummy molecularly imprinted polymers (DMIPs). These polymers are useful for the simultaneous selective removal and enrichment of ginkgolic acids (GAs) during the processing of Ginkgo biloba leaves. It may be employed as internal standard for the determination of acetylsalicylic acid (aspirin, ASA) and its major metabolite, salicylic acid (SA), in animal plasma by LC/MS/MS.