3-Methyl-5-phenylisoxazole-4-carboxylic acid

HCID 2776514

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Grundinformationen

CAS: 17153-21-8
Standard-SMILES: Cc1noc(-c2ccccc2)c1C(=O)O
InChIKey: GLNQCTGGLIXRRJ-UHFFFAOYSA-N
Summenformel: C11H9NO3
Durchschnittliche Molmasse: 203,19 g/mol
Monoisotopische Masse: 203,05824315

Namen und Bezeichner

Bevorzugter Name: 3-Methyl-5-phenylisoxazole-4-carboxylic acid
IUPAC: 3-methyl-5-phenyl-1,2-oxazole-4-carboxylic acid
Englischer Name: 3-Methyl-5-phenyl-4-isoxazolecarboxylic acid
Summenformel: C11H9NO3
Molmasse: 203.19

Namen und Synonyme

3-methyl-5-phenylisoxazole-4-carboxylic acid17153-21-8DTXSID90380146RefChem:94799DTXCID30331172641-241-73-methyl-5-phenyl-4-isoxazolecarboxylic acid3-methyl-5-phenyl-1,2-oxazole-4-carboxylic acidMFCD030861204-Isoxazolecarboxylic acid, 3-methyl-5-phenyl-SDCCGMLS-0066026.P001SCHEMBL928538

Weitere Namen anzeigen

AKOS PAO-1632BUTTPARK 95\50-96RARECHEM AL BE 1293(4-Carboxy-3-methylisoxazol-5-yl)benzene3-Methyl-5-phenylisoxazole-4-carboxylic acid 97%3-Methyl-5-phenyl-4-isoxazolecarboxylic acid ,97%

AKOS003674107SBB077031CS-W021966DS-1486SY1013833-methyl-5-phenylisoxazole-4-carboxylicacid3-methyl-5-phenyl-4-isoxazole carboxylic acid3-Methyl-5-phenyl-isoxazole-4-carboxylic acid

Datenbank-Bezeichner

CAS: 17153-21-8
PubChem CID: 2776514
DTXSID: DTXSID90380146
EC Number: 641-241-7

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 2
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 2
Schwere Atome: 15
Formalladung: 0
Komplexität: 238

Physikochemische Eigenschaften

Schmelzpunkt: 189 ℃ · 189℃
Siedepunkt: 362.1 · 362.1±37.0 °C(Predicted)
Dichte: 1.273 · 1.273±0.06 g/cm3(Predicted)
storage temp.: Sealed in dry,Room Temperature
pka: 2.17 · 2.17±0.32(Predicted)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 4 Einträge

Danger

H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.