5-Acetylsalicylamid

5-Acetylsalicylamide

HCID 198212

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Grundinformationen

CAS: 40187-51-7
Standard-SMILES: CC(=O)c1ccc(O)c(C(N)=O)c1
InChIKey: LWAQTCWTCCNHJR-UHFFFAOYSA-N
Summenformel: C9H9NO3
Durchschnittliche Molmasse: 179,17 g/mol
Monoisotopische Masse: 179,05824315

Namen und Bezeichner

Bevorzugter Name: 5-Acetylsalicylamide
IUPAC: 5-acetyl-2-hydroxybenzamide
Lokaler Name: 5-Acetylsalicylamid
Englischer Name: 5-Acetylsalicylamide
Summenformel: C9H9NO3
Molmasse: 179.17

Namen und Synonyme

5-Acetylsalicylamide5-Acetyl-2-hydroxybenzamideDTXSID2057736DTXCID3031525RefChem:531912254-830-540187-51-7Benzamide, 5-acetyl-2-hydroxy-5-Acetyl-2-hydroxy-benzamideMFCD00049222BRN 3258263AKOS005721143

Weitere Namen anzeigen

5-AcetylLABEIM-IJACS-40187-51-75-Acetylsalicyamide5-Acetosalicylamide5-Acetylsalicylamid5 cetylsalicylamideAliskiren Impurity 59Labetalol Impurity 22

NCGC00253716-01DS-10628A1156F13775BRD-K97742629-001-01-5SR-01000944780-15-Acetyl salicylamideLabetalol Impurity 12

Datenbank-Bezeichner

CAS: 40187-51-7
PubChem CID: 198212
DTXSID: DTXSID2057736
ChEMBL: CHEMBL3186004
UNII: 52XZM63LL4
EC Number: 254-830-5
Nikkaji: J236.322D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,6
Polarare Oberfläche (TPSA): 80,4 Å²
H-Brücken-Donoren: 2
H-Brücken-Akzeptoren: 3
Frei drehbare Bindungen: 2
Schwere Atome: 13
Formalladung: 0
Komplexität: 227

Physikochemische Eigenschaften

Schmelzpunkt: 220 · 220-222 °C(lit.)
Siedepunkt: 311.69 °C · 311.69°C (rough estimate)
Dichte: 1.2822 · 1.2822 (rough estimate)
Brechungsindex: 1.56 · 1.5600 (estimate)
storage temp.: Sealed in dry,Room Temperature
Löslichkeit: DMSO (Slightly), Methanol (Slightly)
pka: 6.57 · 6.57±0.18(Predicted)
Aggregatzustand: Solid
Farbe: White to Light Brown
InChI: InChI=1S/C9H9NO3/c1-5(11)6-2-3-8(12)7(4-6)9(10)13/h2-4,12H,1H3,(H2,10,13)
InChIKey: LWAQTCWTCCNHJR-UHFFFAOYSA-N
SMILES: C(N)(=O)C1=CC(C(C)=O)=CC=C1O
CAS Datenbank: 40187 · 40187-51-7(CAS DataBase Reference)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (83%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (83%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 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.