Methyl-5-acetylsalicylat

Methyl 5-acetylsalicylate

HCID 85444CAS 16475-90-4

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Grundinformationen

Standard-SMILES: COC(=O)c1cc(C(C)=O)ccc1O
InChIKey: XLSMGNNWSRNTIQ-UHFFFAOYSA-N
Summenformel: C10H10O4
Durchschnittliche Molmasse: 194,18 g/mol
Monoisotopische Masse: 194,0579088

Namen und Bezeichner

Bevorzugter Name: Methyl 5-acetylsalicylate
IUPAC: methyl 5-acetyl-2-hydroxybenzoate
Lokaler Name: Methyl-5-acetylsalicylat
Englischer Name: Methyl 5-acetylsalicylate
Summenformel: C10H10O4
Molmasse: 194.18

Namen und Synonyme

16475-90-4Methyl 5-Acetyl-2-hydroxybenzoateMethyl 5-acetylsalicylate5-Acetyl-2-hydroxybenzoic Acid Methyl Ester5-Acetylsalicylic Acid Methyl EsterBenzoic acid, 5-acetyl-2-hydroxy-, methyl esterMethyl 2-hydroxy-5-acetylbenzoate5LXG3K3H5FNSC-67867EINECS 240-532-2DTXSID80167807NSC 67867

Weitere Namen anzeigen

5-acetylsalicylateSalbutamol Impurity 48METHYL 5-ACETHYLSALICYLATE5-ACETYL 2-METHYLSALICYLATEMethyl5-Acetylsalicylate>M**METHYL 5-ACETYLSALICYLATE

SALICYLIC ACID, 5-ACETYL-, METHYL ESTERRefChem:157668DTXCID1090298240-532-2InChI=1/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2HMFCD000409245-Acetyl methyl salicylateMethyl 5-acetylsalicylate, 99%

Datenbank-Bezeichner

CAS: 16475-90-4
PubChem CID: 85444
DTXSID: DTXSID80167807
UNII: 5LXG3K3H5F
EC Number: 240-532-2
Nikkaji: J134.997J

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 63,6 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 3
Schwere Atome: 14
Formalladung: 0
Komplexität: 236

Experimentelle und physikochemische Eigenschaften

Endocrine DisruptorsPotential endocrine disrupting compound

Physikochemische Eigenschaften

Schmelzpunkt: 62 · 62-64 °C (lit.)
Siedepunkt: 167 °C · 167 °C / 15mmHg
Dichte: 1.0583 · 1.0583 (rough estimate)
Brechungsindex: 1.5168 · 1.5168 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: Soluble in methanol.
Aggregatzustand: Solid
pka: 7.96 · 7.96±0.18(Predicted)
Farbe: Off-WHite
BRN: 2643824 · 2643824
InChI: InChI=1S/C10H10O4/c1-6(11)7-3-4-9(12)8(5-7)10(13)14-2/h3-5,12H,1-2H3
InChIKey: XLSMGNNWSRNTIQ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC(C(C)=O)=CC=C1O
CAS Datenbank: 16475 · 16475-90-4(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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Gefahrenhinweise

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Sicherheitsdaten

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

Chemie und Industrie

Anwendungen · 1 Eintrag

VerwendenMethyl 5-acetylsalicylate is used in food flavorings and preservatives. It is useful in the relief of headache and muscle and joint aches It is also effective in reducing fever, inflammation, and swelling and thus has been used for treatment of rheumatoid arthritis, rheumatic fever, and mild infection.