3,5-Dimethylisoxazol-4-carbonsure

3,5-Dimethylisoxazole-4-carboxylic acid

HCID 75636CAS 2510-36-3

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Grundinformationen

Standard-SMILES: Cc1noc(C)c1C(=O)O
InChIKey: IJEUISLJVBUNRE-UHFFFAOYSA-N
Summenformel: C6H7NO3
Durchschnittliche Molmasse: 141,12 g/mol
Monoisotopische Masse: 141,04259308

Namen und Bezeichner

Bevorzugter Name: 3,5-Dimethylisoxazole-4-carboxylic acid
IUPAC: 3,5-dimethyl-1,2-oxazole-4-carboxylic acid
Lokaler Name: 3,5-Dimethylisoxazol-4-carbonsure
Englischer Name: 3,5-Dimethylisoxazole-4-carboxylic acid
Summenformel: C6H7NO3
Molmasse: 141.12

Namen und Synonyme

3,5-Dimethylisoxazole-4-carboxylic acid2510-36-33,5-Dimethyl-4-isoxazolecarboxylic acidEINECS 219-724-5DTXSID00179785RefChem:487038DTXCID60102276219-724-53,5-Dimethylisoxasole-4-carboxylic acid4-Isoxazolecarboxylic acid, 3,5-dimethyl-3,5-dimethyl-1,2-oxazole-4-carboxylic acidMFCD00051657

Weitere Namen anzeigen

AKOS PAO-1555BUTTPARK 27\08-43RARECHEM AL BO 0995TIMTEC-BB SBB0041583,5-dimethyl-4-isoxazolecarboxylate

dimethyl-1,2-oxazole-4-carboxylic acid3,5-Dimethyl-isoxazole-4-carboxylic acidSTK2884273,5-Dimethylisoxasole-4-carboxylicacidSY0072923,5-Dimethyl-4-isoxazolecarboxylic acid #D46033,5-Dimethylisoxa

Datenbank-Bezeichner

CAS: 2510-36-3
PubChem CID: 75636
DTXSID: DTXSID00179785
UNII: HG288MUN8Q
EC Number: 219-724-5
Nikkaji: J191.999G

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,7
Polarare Oberfläche (TPSA): 63,3 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 4
Frei drehbare Bindungen: 1
Schwere Atome: 10
Formalladung: 0
Komplexität: 148

Physikochemische Eigenschaften

Schmelzpunkt: 141 · 141-145 °C(lit.)
Siedepunkt: 258.14 °C · 258.14°C (rough estimate)
Dichte: 1.371 · 1.3710 (rough estimate)
Brechungsindex: 1.489 · 1.4890 (estimate)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
Löslichkeit: soluble in Methanol
Aggregatzustand: powder to crystal
pka: 2.53 · 2.53±0.32(Predicted)
Farbe: White to Almost white
BRN: 115819 · 115819
InChI: 1S/C6H7NO3/c1-3-5(6(8)9)4(2)10-7-3/h1-2H3,(H,8,9)
InChIKey: IJEUISLJVBUNRE-UHFFFAOYSA-N
SMILES: Cc1noc(C)c1C(O)=O
CAS Datenbank: 2510 · 2510-36-3(CAS DataBase Reference)
NIST chemische Informationen: 3 · 3,5-Dimethylisoxazole-4-carboxylic acid(2510-36-3)

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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.