Methyl 2-hydroxy-5-methoxybenzoate

HCID 4072341CAS 2905-82-0

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Grundinformationen

Standard-SMILES: COC(=O)c1cc(OC)ccc1O
InChIKey: DFNBGZODMHWKKK-UHFFFAOYSA-N
Summenformel: C9H10O4
Durchschnittliche Molmasse: 182,17 g/mol
Monoisotopische Masse: 182,0579088

Namen und Bezeichner

Bevorzugter Name: Methyl 2-hydroxy-5-methoxybenzoate
IUPAC: methyl 2-hydroxy-5-methoxybenzoate
Englischer Name: METHYL 5-METHOXYSALICYLATE
Summenformel: C9H10O4
Molmasse: 182.17

Namen und Synonyme

Methyl 2-hydroxy-5-methoxybenzoate2905-82-0DTXSID00399022RefChem:814466DTXCID60349881628-236-5Methyl 5-methoxysalicylateBenzoic acid, 2-hydroxy-5-methoxy-, methyl esterMFCD000171855-Methoxysalicylic Acid Methyl Ester2-Hydroxy-5-methoxybenzoic Acid Methyl Ester2-hydroxy-5-methoxy-benzoic acid methyl ester

Weitere Namen anzeigen

RARECHEM AL BF 0042Methyl5-Methoxysalicylate>Methyl 5-Methoxy Salicylicate5-Methoxysalicylic Acid Methyl Ester Methyl 2-Hydroxy-5-methoxybenzoate 2-Hydroxy-5-methoxybenzoic Acid Methyl Ester

SCHEMBL643758CHEMBL2252247SCHEMBL29709382Methyl 5-methoxysalicylate, 98%ALBB-030153methyl 2-hydroxy-5-methoxy-benzoateAKOS008909270CS-W002115

Datenbank-Bezeichner

CAS: 2905-82-0
PubChem CID: 4072341
DTXSID: DTXSID00399022
ChEMBL: CHEMBL2252247
EC Number: 628-236-5
Nikkaji: J794.349K

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2,3
Polarare Oberfläche (TPSA): 55,8 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 13
Formalladung: 0
Komplexität: 180

Experimentelle und physikochemische Eigenschaften

Kovats Retention Index · 2 Einträge

1400

1448.2

Physikochemische Eigenschaften

Siedepunkt: 235 · 235-240 °C (lit.)
Dichte: 1.223 g/mL · 1.223 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.544(lit.)
Flammpunkt: 230 °F · >230 °F
storage temp.: 2 · Storage temp. 2-8°C
pka: 10.24 · 10.24±0.18(Predicted)
Aggregatzustand: clear liquid
Farbe: Colorless to Light yellow
InChI: 1S/C9H10O4/c1-12-6-3-4-8(10)7(5-6)9(11)13-2/h3-5,10H,1-2H3
InChIKey: DFNBGZODMHWKKK-UHFFFAOYSA-N
SMILES: COC(=O)c1cc(OC)ccc1O
CAS Datenbank: 2905 · 2905-82-0(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 (97.6%): 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 41 reports by companies from 4 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.